Cas no 243466-31-1 (1H-Pyrazole-5-carboxylicacid, 4-ethynyl-1,3-dimethyl-)
243466-31-1 structure
Product Name:1H-Pyrazole-5-carboxylicacid, 4-ethynyl-1,3-dimethyl-
CAS No:243466-31-1
MF:C8H8N2O2
MW:164.161321640015
CID:245735
PubChem ID:45082521
Update Time:2025-04-19
1H-Pyrazole-5-carboxylicacid, 4-ethynyl-1,3-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-5-carboxylicacid, 4-ethynyl-1,3-dimethyl-
- 1H-Pyrazole-5-carboxylicacid,4-ethynyl-1,3-dimethyl-(9CI)
- 4-ethynyl-2,5-dimethylpyrazole-3-carboxylic acid
- DTXSID00665279
- 243466-31-1
- 4-Ethynyl-1,3-dimethyl-1H-pyrazole-5-carboxylic acid
-
- Inchi： 1S/C8H8N2O2/c1-4-6-5(2)9-10(3)7(6)8(11)12/h1H,2-3H3,(H,11,12)
- InChI Key： KFNUADDFNDAJIQ-UHFFFAOYSA-N
- SMILES： OC(C1=C(C#C)C(C)=NN1C)=O
Computed Properties
- Exact Mass: 164.05864
- Monoisotopic Mass: 164.059
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 243
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 55.1A^2
- XLogP3: 0.7
Experimental Properties
- PSA: 55.12
1H-Pyrazole-5-carboxylicacid, 4-ethynyl-1,3-dimethyl- Related Literature
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
243466-31-1 (1H-Pyrazole-5-carboxylicacid, 4-ethynyl-1,3-dimethyl-) Related Products
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