1H-Pyrazole-3-carboxylic acid, butyl ester
Basic information
- CAS
122609-00-1- Standard SMILES
CCCCOC(=O)c1ccn[nH]1- InChIKey
QFFIYHQSONBHJM-UHFFFAOYSA-N- Molecular formula
- C8H12N2O2
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.08987763
Names & identifiers
- Preferred name
- 1H-Pyrazole-3-carboxylic acid, butyl ester
- IUPAC
- butyl 1H-pyrazole-5-carboxylate
- English name
- 1H-Pyrazole-3-carboxylicacid,butylester(9CI)
- Molecular formula
- C8H12N2O2
- Molecular weight
- 168.2
Names & synonyms
122609-00-11H-Pyrazole-3-carboxylic acid, butyl esterDTXSID6073817RefChem:239936DTXCID3033773butyl 1H-pyrazole-5-carboxylatebutyl 1H-pyrazole-3-carboxylate1H-Pyrazole-3-carboxylicacid,butylester(9CI)SCHEMBL20570815AKOS006229916
Database identifiers
- CAS
122609-00-1- PubChem CID
- 183571
- DTXSID
DTXSID6073817
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- EPA Substance Registry System
- 1 H-Pyrazole-3-carboxylic · 1H-Pyrazole-3-carboxylic acid, butyl ester (122609-00-1)
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