Cas no 139308-54-6 (1H-Pyrazole-4-carboxylic acid, 1-(methoxymethyl)-, ethyl ester)
139308-54-6 structure
Product Name:1H-Pyrazole-4-carboxylic acid, 1-(methoxymethyl)-, ethyl ester
CAS No:139308-54-6
MF:C8H12N2O3
MW:184.192481994629
CID:1266928
PubChem ID:13726844
Update Time:2025-04-20
1H-Pyrazole-4-carboxylic acid, 1-(methoxymethyl)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-4-carboxylic acid, 1-(methoxymethyl)-, ethyl ester
- DS-020562
- AKOS020084337
- SCHEMBL370569
- 139308-54-6
-
- Inchi： 1S/C8H12N2O3/c1-3-13-8(11)7-4-9-10(5-7)6-12-2/h4-5H,3,6H2,1-2H3
- InChI Key： PBFABGGPTNZQHJ-UHFFFAOYSA-N
- SMILES： O(CC)C(C1C=NN(COC)C=1)=O
Computed Properties
- Exact Mass: 184.08486
- Monoisotopic Mass: 184.08479225g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 175
- 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: 0.3
- Topological Polar Surface Area: 53.4?2
Experimental Properties
- PSA: 53.35
1H-Pyrazole-4-carboxylic acid, 1-(methoxymethyl)-, ethyl ester Related Literature
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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