1-(3-chlorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile
Basic information
- CAS
175134-97-1- Standard SMILES
N#Cc1cnn(-c2cccc(Cl)c2)c1-n1cccc1- InChIKey
ZBQDJHKTGYIRNK-UHFFFAOYSA-N- Molecular formula
- C14H9ClN4
- Average molar mass
- 268.7 g/mol
- Monoisotopic mass
- 268.051574
Names & identifiers
- Preferred name
- 1-(3-chlorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile
- IUPAC
- 1-(3-chlorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile
- English name
- 1-(3-Chlorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile
- Molecular formula
- C14H9ClN4
- Molecular weight
- 268.7
Names & synonyms
175134-97-11-(3-chlorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrileMLS000758484NSC3266441H-Pyrazole-4-carbonitrile, 1-(3-chlorophenyl)-5-(1H-pyrrol-1-yl)-1-(3-chlorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrileHMS2802G15Maybridge1_000775CHEMBL1716622HMS543L05DTXSID80318150CCG-43078
Show more names
1-(3-CHLOROPHENYL)-4-CYANO-5-PYRROLOPYRAZOLE
NSC-326644SMR000449947SR-01000633027-1
Database identifiers
- CAS
175134-97-1- PubChem CID
- 331807
- DTXSID
DTXSID80318150- ChEMBL
CHEMBL1716622
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Boiling point
- 474.2 · 474.2±40.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- -5.71 · -5.71±0.70(Predicted)
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Compound notes
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