2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile

C15H14N4O — CID 2839335

IUPAC2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile
SMILESCc1ccccc1C(c1c(C)[nH][nH]c1=O)C(C#N)C#N
InChIInChI=1S/C15H14N4O/c1-9-5-3-4-6-12(9)14(11(7-16)8-17)13-10(2)18-19-15(13)20/h3-6,11,14H,1-2H3,(H2,18,19,20)
InChIKeyHPULGKRZFGYYPM-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.12
Rot. Bonds3

About 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile

2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile (PubChem CID 2839335) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile
PubChem CID2839335
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile
SMILESCc1ccccc1C(c1c(C)[nH][nH]c1=O)C(C#N)C#N
InChIInChI=1S/C15H14N4O/c1-9-5-3-4-6-12(9)14(11(7-16)8-17)13-10(2)18-19-15(13)20/h3-6,11,14H,1-2H3,(H2,18,19,20)
InChIKeyHPULGKRZFGYYPM-UHFFFAOYSA-N
XLogP2.12
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile 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

2-[(3-Chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 653608
4,4'-((4-Fluorophenyl)methylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3146764
4,4'-(p-Tolylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 2911710
2-[(4-bromophenyl)(3-hydroxy-5-propyl-1H-pyrazol-4-yl)methyl]malononitrile
CID 5199439
4-Benzyl-1,2-dihydro-5-methyl-3H-pyrazol-3-one
CID 6922806
2-[(5-Hydroxy-3-propyl-1H-pyrazol-4-yl)-phenyl-methyl]-malononitrile
CID 649523
4-(2,2-dicyano-1-phenylethyl)-5-hydroxy-3-methyl-1H-pyrazole-1-carbothioamide
CID 3117072
2-[(4-Chloro-phenyl)-(3-hydroxy-5-propyl-1H-pyrazol-4-yl)-methyl]-malononitrile
CID 3156486
4,4'-(Phenylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3273921
4-(4-Isopropylbenzyl)-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10517149
5-Methyl-4-(naphthalen-1-ylmethyl)-1,2-dihydropyrazol-3-one
CID 10331768
1,2,4,5-Tetrahydrobenzo[g]indazol-3-one
CID 10397540

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile (CID 2839335) is 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile is Cc1ccccc1C(c1c(C)[nH][nH]c1=O)C(C#N)C#N.
What is the InChIKey of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile?
The InChIKey is HPULGKRZFGYYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-9-5-3-4-6-12(9)14(11(7-16)8-17)13-10(2)18-19-15(13)20/h3-6,11,14H,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile?
2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile has a molecular weight of 266.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-methylphenyl)methyl]propanedinitrile is sourced from PubChem (CID 2839335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).