Lot numbers can be found on the outside label of a product:
4-Ethynyl-1,5-dimethyl-1H-pyrazole
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CAS No. 61514-54-3
- Cat. No. CS-0611416
- Purity≥98%
- MDL No.MFCD00481867
*For research and further manufacturing use only, not for direct human use.
Structure of 61514-54-3
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General Information
- CAS No. 61514-54-3
- Cat. No. CS-0611416
- Purity ≥98%
- MDL No. MFCD00481867
- Storage 4°C, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₈N₂
- Molecular Weight None
- Synonym(s) (1,5-diMethyl-4-pyrazolyl)acetylene
- SMILES CC1=C(C#C)C=NN1C
Description
4-Ethynyl-1,5-dimethyl-1H-pyrazole features a reactive terminal alkyne paired with a sterically protected pyrazole core. This combination enables efficient copper-catalyzed azide-alkyne cycloaddition (CuAAC) under mild conditions. The molecule's bench-stable nature and compatibility with aqueous environments streamline integration into bioconjugation workflows and small-molecule library construction.
Application
4-Ethynyl-1,5-dimethyl-1H-pyrazole serves as a versatile building block in transition-metal-catalyzed coupling reactions, particularly enabling efficient Sonogashira and CuAAC transformations. The terminal alkyne functionality exhibits excellent stability under standard bench conditions and tolerates a range of functional groups, facilitating rapid access to substituted pyrazole scaffolds. Its defined regiochemistry and predictable reactivity make it ideal for constructing complex heterocyclic architectures in medicinal chemistry and materials science applications.
Synthesis
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Route1
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1219948-32-9 - ~61%
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In-stock
61514-54-3
References
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Naud, Sebastien; Westwood, Isaac M.; Faisal, Amir; Sheldrake, Peter; Bavetsias, Vassilios; Atrash, Butrus; Cheung, Kwai-Ming J.; Liu, Manjuan; Hayes, Angela; Schmitt, Jessica; Wood, Amy; Choi, Vanessa; Boxall, Kathy; Mak, Grace; Gurden, Mark; Valenti, Melanie; De Haven Brandon, Alexis; Henley, Alan; Baker, Ross; McAndrew, Craig; Matijssen, Berry; Burke, Rosemary; Hoelder, Swen; Eccles, Suzanne A.; Raynaud, Florence I.; Linardopoulos, Spiros; Van Montfort, Rob L. M.; Blagg, Julian Journal of Medicinal Chemistry, 2013 , vol. 56, # 24 p. 10045 - 10065
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Route2
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90965-06-3
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In-stock
25711-30-2 - ~%
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In-stock
61514-54-3
References
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STEURER, Steffen; Ettmayer, Peter; Mantoulidis, Andreas; Sapountzis, loannis; Steegmaier, Martin Patent: US2008/182837 A1, 2008 ; Location in patent: Page/Page column 14; 39 ;
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Route3
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In-stock
6647-96-7 - ~%
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In-stock
61514-54-3
References
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Naud, Sebastien; Westwood, Isaac M.; Faisal, Amir; Sheldrake, Peter; Bavetsias, Vassilios; Atrash, Butrus; Cheung, Kwai-Ming J.; Liu, Manjuan; Hayes, Angela; Schmitt, Jessica; Wood, Amy; Choi, Vanessa; Boxall, Kathy; Mak, Grace; Gurden, Mark; Valenti, Melanie; De Haven Brandon, Alexis; Henley, Alan; Baker, Ross; McAndrew, Craig; Matijssen, Berry; Burke, Rosemary; Hoelder, Swen; Eccles, Suzanne A.; Raynaud, Florence I.; Linardopoulos, Spiros; Van Montfort, Rob L. M.; Blagg, Julian Journal of Medicinal Chemistry, 2013 , vol. 56, # 24 p. 10045 - 10065
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS05,GHS07
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Signal Word : Danger
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UN#: 3259
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Class : 8
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Packing Group : Ⅲ
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Hazard Statements : H227-H315-H318-H335
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Precautionary Statements : P210-P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P370+P378-P403-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 17.82
- LogP 0.70982
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 0
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