Cas no 113100-48-4 (1H-Pyrazole-4-carboxylic acid, 3-methyl-1-octyl-)
113100-48-4 structure
Product Name:1H-Pyrazole-4-carboxylic acid, 3-methyl-1-octyl-
CAS No:113100-48-4
MF:C13H22N2O2
MW:238.325983524323
CID:3622762
PubChem ID:14277915
Update Time:2025-04-22
1H-Pyrazole-4-carboxylic acid, 3-methyl-1-octyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-4-carboxylic acid, 3-methyl-1-octyl-
- 113100-48-4
- AKOS013774047
- DTXSID301246232
- 3-Methyl-1-octyl-1H-pyrazole-4-carboxylic acid
-
- Inchi： 1S/C13H22N2O2/c1-3-4-5-6-7-8-9-15-10-12(13(16)17)11(2)14-15/h10H,3-9H2,1-2H3,(H,16,17)
- InChI Key： QMPKHEKUXBNTRC-UHFFFAOYSA-N
- SMILES： N1(CCCCCCCC)C=C(C(O)=O)C(C)=N1
Computed Properties
- Exact Mass: 238.168127949Da
- Monoisotopic Mass: 238.168127949Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 8
- Complexity: 233
- 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
- XLogP3: 3.5
- Topological Polar Surface Area: 55.1?2
1H-Pyrazole-4-carboxylic acid, 3-methyl-1-octyl- Related Literature
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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