Cas no 18093-95-3 (1H-Pyrazole-4-carboxylic acid, 3-methyl-1-phenyl-, methyl ester)
18093-95-3 structure
Product Name:1H-Pyrazole-4-carboxylic acid, 3-methyl-1-phenyl-, methyl ester
CAS No:18093-95-3
MF:C12H12N2O2
MW:216.235882759094
CID:1372321
PubChem ID:12595218
Update Time:2025-04-20
1H-Pyrazole-4-carboxylic acid, 3-methyl-1-phenyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-4-carboxylic acid, 3-methyl-1-phenyl-, methyl ester
- AKOS025124792
- DB-086073
- SCHEMBL716746
- KHCNQBKGMLODSV-UHFFFAOYSA-N
- methyl 3-methyl-1-phenyl-1H-pyrazole-4-carboxylate
- 18093-95-3
- 3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methylester
-
- Inchi： 1S/C12H12N2O2/c1-9-11(12(15)16-2)8-14(13-9)10-6-4-3-5-7-10/h3-8H,1-2H3
- InChI Key： KHCNQBKGMLODSV-UHFFFAOYSA-N
- SMILES： O(C)C(C1=CN(C2C=CC=CC=2)N=C1C)=O
Computed Properties
- Exact Mass: 216.089877630g/mol
- Monoisotopic Mass: 216.089877630g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 251
- 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: 2.1
- Topological Polar Surface Area: 44.1?2
1H-Pyrazole-4-carboxylic acid, 3-methyl-1-phenyl-, methyl ester Related Literature
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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