4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile

C18H15ClN4O — CID 7623083

IUPAC4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)cc1
InChIInChI=1S/C18H15ClN4O/c19-15-6-8-16(9-7-15)23-17(14-4-2-13(12-20)3-5-14)21-10-1-11-22(21)18(23)24/h2-9,17H,1,10-11H2/t17-/m1/s1
InChIKeyCBVCWGJAZBAFHA-QGZVFWFLSA-N
MW338.80 g/mol
LogP3.77
Rot. Bonds2

About 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile

4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile (PubChem CID 7623083) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile
PubChem CID7623083
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)cc1
InChIInChI=1S/C18H15ClN4O/c19-15-6-8-16(9-7-15)23-17(14-4-2-13(12-20)3-5-14)21-10-1-11-22(21)18(23)24/h2-9,17H,1,10-11H2/t17-/m1/s1
InChIKeyCBVCWGJAZBAFHA-QGZVFWFLSA-N
XLogP3.77
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile 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 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile?
The IUPAC name of 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile (CID 7623083) is 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile is N#Cc1ccc([C@H]2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)cc1.
What is the InChIKey of 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile?
The InChIKey is CBVCWGJAZBAFHA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15ClN4O/c19-15-6-8-16(9-7-15)23-17(14-4-2-13(12-20)3-5-14)21-10-1-11-22(21)18(23)24/h2-9,17H,1,10-11H2/t17-/m1/s1.
What are the key properties of 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile?
4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile has a molecular weight of 338.80 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile is sourced from PubChem (CID 7623083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).