4-Chloro-5-Propyl-2H-pyrazole-3-carboxylic acid ethyl ester
Basic information
- Standard SMILES
CCCc1[nH]nc(C(=O)OCC)c1Cl- InChIKey
ILJRUIIBSAQSGA-UHFFFAOYSA-N- Molecular formula
- C9H13ClN2O2
- Average molar mass
- 216.66 g/mol
- Monoisotopic mass
- 216.0665554
Names & identifiers
- Preferred name
- 4-Chloro-5-Propyl-2H-pyrazole-3-carboxylic acid ethyl ester
- IUPAC
- ethyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
Names & synonyms
SCHEMBL2869702SCHEMBL2875808ILJRUIIBSAQSGA-UHFFFAOYSA-N4-Chloro-5-propyl-1H-pyrazole-3-carboxylic acid ethyl ester4-Chloro-5-Propyl-2H-pyrazole-3-carboxylic acid ethyl ester
Database identifiers
- PubChem CID
- 58778023
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 201
Related reactions
2 records
Compound notes
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