Cas no 852815-00-0 (1H-Pyrazole-5-carboxylic acid, 1-methyl-3-[4-(1-methylethyl)phenyl]-,ethyl ester)
![1H-Pyrazole-5-carboxylic acid, 1-methyl-3-[4-(1-methylethyl)phenyl]-,ethyl ester structure](https://ossimg.kuujia.com/scimg/853000/852815-00-0x500.png)
852815-00-0 structure
Product Name:1H-Pyrazole-5-carboxylic acid, 1-methyl-3-[4-(1-methylethyl)phenyl]-,ethyl ester
CAS No:852815-00-0
MF:C16H20N2O2
MW:272.342204093933
CID:1835830
PubChem ID:69149072
Update Time:2025-04-21
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-[4-(1-methylethyl)phenyl]-,ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-5-carboxylic acid, 1-methyl-3-[4-(1-methylethyl)phenyl]-,ethyl ester
- ethyl 3-(4-isopropylphenyl)-1-methyl-1H-pyrazole-5-carboxylate
- SCHEMBL4694868
- 852815-00-0
- DA-34182
-
- Inchi： 1S/C16H20N2O2/c1-5-20-16(19)15-10-14(17-18(15)4)13-8-6-12(7-9-13)11(2)3/h6-11H,5H2,1-4H3
- InChI Key： DIFKBCLSNKELCE-UHFFFAOYSA-N
- SMILES： O(CC)C(C1=CC(C2C=CC(=CC=2)C(C)C)=NN1C)=O
Computed Properties
- Exact Mass: 272.152477885g/mol
- Monoisotopic Mass: 272.152477885g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 20
- Rotatable Bond Count: 5
- Complexity: 324
- 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: 3.6
- Topological Polar Surface Area: 44.1?2
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-[4-(1-methylethyl)phenyl]-,ethyl ester Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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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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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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