3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile

C15H15N3O — CID 102801609

IUPAC3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1cn(C)nc1C
InChIInChI=1S/C15H15N3O/c1-10-6-4-5-7-12(10)13(8-16)15(19)14-9-18(3)17-11(14)2/h4-7,9,13H,1-3H3
InChIKeyYQRMLPRMSKILIF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.53
Rot. Bonds3

About 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile

3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 102801609) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID102801609
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1cn(C)nc1C
InChIInChI=1S/C15H15N3O/c1-10-6-4-5-7-12(10)13(8-16)15(19)14-9-18(3)17-11(14)2/h4-7,9,13H,1-3H3
InChIKeyYQRMLPRMSKILIF-UHFFFAOYSA-N
XLogP2.53
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
CID 102801635
3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 102801620
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 19588271
2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
CID 102810601

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile (CID 102801609) is 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccccc1C(C#N)C(=O)c1cn(C)nc1C.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is YQRMLPRMSKILIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-6-4-5-7-12(10)13(8-16)15(19)14-9-18(3)17-11(14)2/h4-7,9,13H,1-3H3.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile?
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 253.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 102801609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).