5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C24H19ClN6O — CID 2871913

IUPAC5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#CC(=Cc1cn(Cc2ccccc2Cl)c2ccccc12)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C24H19ClN6O/c25-21-7-3-1-5-16(21)14-30-15-18(19-6-2-4-8-22(19)30)11-17(12-26)23-20(13-27)24(28)31(29-23)9-10-32/h1-8,11,15,32H,9-10,14,28H2
InChIKeyXCJGPMPIRLSBSP-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.05
Rot. Bonds6

About 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 2871913) has the molecular formula C24H19ClN6O and a molecular weight of 442.91 g/mol. Its IUPAC name is 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID2871913
Molecular FormulaC24H19ClN6O
Molecular Weight442.91 g/mol
Exact Mass442.13
IUPAC Name5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#CC(=Cc1cn(Cc2ccccc2Cl)c2ccccc12)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C24H19ClN6O/c25-21-7-3-1-5-16(21)14-30-15-18(19-6-2-4-8-22(19)30)11-17(12-26)23-20(13-27)24(28)31(29-23)9-10-32/h1-8,11,15,32H,9-10,14,28H2
InChIKeyXCJGPMPIRLSBSP-UHFFFAOYSA-N
XLogP4.05
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 2871913) is 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#CC(=Cc1cn(Cc2ccccc2Cl)c2ccccc12)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is XCJGPMPIRLSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O/c25-21-7-3-1-5-16(21)14-30-15-18(19-6-2-4-8-22(19)30)11-17(12-26)23-20(13-27)24(28)31(29-23)9-10-32/h1-8,11,15,32H,9-10,14,28H2.
What are the key properties of 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 442.91 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[1-[(2-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2871913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).