5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile

C19H16N4O — CID 19886221

IUPAC5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
SMILESCc1ccc(-c2cc(C#N)nn2-c2ccc(NCC=O)cc2)cc1
InChIInChI=1S/C19H16N4O/c1-14-2-4-15(5-3-14)19-12-17(13-20)22-23(19)18-8-6-16(7-9-18)21-10-11-24/h2-9,11-12,21H,10H2,1H3
InChIKeyVXZAUMDYLYONGG-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.33
Rot. Bonds5

About 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile

5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile (PubChem CID 19886221) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
PubChem CID19886221
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
SMILESCc1ccc(-c2cc(C#N)nn2-c2ccc(NCC=O)cc2)cc1
InChIInChI=1S/C19H16N4O/c1-14-2-4-15(5-3-14)19-12-17(13-20)22-23(19)18-8-6-16(7-9-18)21-10-11-24/h2-9,11-12,21H,10H2,1H3
InChIKeyVXZAUMDYLYONGG-UHFFFAOYSA-N
XLogP3.33
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-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-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile (CID 19886221) is 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile is Cc1ccc(-c2cc(C#N)nn2-c2ccc(NCC=O)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile?
The InChIKey is VXZAUMDYLYONGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-14-2-4-15(5-3-14)19-12-17(13-20)22-23(19)18-8-6-16(7-9-18)21-10-11-24/h2-9,11-12,21H,10H2,1H3.
What are the key properties of 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile?
5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 19886221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).