2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile

C20H13ClN4O — CID 171567268

IUPAC2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile
SMILESN#CC(c1cncc2ccccc12)n1[nH]c(-c2cccc(Cl)c2)cc1=O
InChIInChI=1S/C20H13ClN4O/c21-15-6-3-5-13(8-15)18-9-20(26)25(24-18)19(10-22)17-12-23-11-14-4-1-2-7-16(14)17/h1-9,11-12,19,24H
InChIKeyNKUZZYFDMVPHHZ-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.16
Rot. Bonds3

About 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile

2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile (PubChem CID 171567268) has the molecular formula C20H13ClN4O and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile
PubChem CID171567268
Molecular FormulaC20H13ClN4O
Molecular Weight360.80 g/mol
Exact Mass360.08
IUPAC Name2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile
SMILESN#CC(c1cncc2ccccc12)n1[nH]c(-c2cccc(Cl)c2)cc1=O
InChIInChI=1S/C20H13ClN4O/c21-15-6-3-5-13(8-15)18-9-20(26)25(24-18)19(10-22)17-12-23-11-14-4-1-2-7-16(14)17/h1-9,11-12,19,24H
InChIKeyNKUZZYFDMVPHHZ-UHFFFAOYSA-N
XLogP4.16
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile?
The IUPAC name of 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile (CID 171567268) is 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile?
The canonical SMILES for 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile is N#CC(c1cncc2ccccc12)n1[nH]c(-c2cccc(Cl)c2)cc1=O.
What is the InChIKey of 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile?
The InChIKey is NKUZZYFDMVPHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O/c21-15-6-3-5-13(8-15)18-9-20(26)25(24-18)19(10-22)17-12-23-11-14-4-1-2-7-16(14)17/h1-9,11-12,19,24H.
What are the key properties of 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile?
2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile has a molecular weight of 360.80 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-2-isoquinolin-4-ylacetonitrile is sourced from PubChem (CID 171567268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).