4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile

C17H22N4 — CID 51074041

IUPAC4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)CCCC#N
InChIInChI=1S/C17H22N4/c1-14-17(13-20(3)12-8-7-11-18)15(2)21(19-14)16-9-5-4-6-10-16/h4-6,9-10H,7-8,12-13H2,1-3H3
InChIKeyYPKSHHCYHOJGLK-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.22
Rot. Bonds6

About 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile (PubChem CID 51074041) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile
PubChem CID51074041
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)CCCC#N
InChIInChI=1S/C17H22N4/c1-14-17(13-20(3)12-8-7-11-18)15(2)21(19-14)16-9-5-4-6-10-16/h4-6,9-10H,7-8,12-13H2,1-3H3
InChIKeyYPKSHHCYHOJGLK-UHFFFAOYSA-N
XLogP3.22
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile 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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile?
The IUPAC name of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile (CID 51074041) is 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile?
The canonical SMILES for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile is Cc1nn(-c2ccccc2)c(C)c1CN(C)CCCC#N.
What is the InChIKey of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile?
The InChIKey is YPKSHHCYHOJGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-14-17(13-20(3)12-8-7-11-18)15(2)21(19-14)16-9-5-4-6-10-16/h4-6,9-10H,7-8,12-13H2,1-3H3.
What are the key properties of 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile?
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile has a molecular weight of 282.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 51074041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).