Basic information
- CAS
116834-27-6- Standard SMILES
CC(C(=O)O)c1cnn(-c2ccccc2)c1-n1cccc1- InChIKey
CYELEOGKEPKXLS-UHFFFAOYSA-N- Molecular formula
- C16H15N3O2
- Average molar mass
- 281.31 g/mol
- Monoisotopic mass
- 281.11642673
Names & identifiers
- Preferred name
- 1H-Pyrazole-4-acetic acid, alpha-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-
- IUPAC
- 2-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)propanoic acid
Names & synonyms
116834-27-6alpha-Methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-acetic acid1H-Pyrazole-4-acetic acid, alpha-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-RefChem:239962NSC6271252-[1-phenyl-5-(1h-pyrrol-1-yl)-1h-pyrazol-4-yl]propanoic acid2-(1-Phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl)propanoic acidCHEMBL1982473DTXSID80922170NSC-627125NCI60_0086092-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)propanoic acid
Database identifiers
- CAS
116834-27-6- PubChem CID
- 362811
- DTXSID
DTXSID80922170- ChEMBL
CHEMBL1982473
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 60.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 365
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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