2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile

C13H13N3O — CID 165485031

IUPAC2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(C)c(-n2[nH]c(C)c(C#N)c2=O)c1
InChIInChI=1S/C13H13N3O/c1-8-4-5-9(2)12(6-8)16-13(17)11(7-14)10(3)15-16/h4-6,15H,1-3H3
InChIKeyQHFPTFXYAVBSJD-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.96
Rot. Bonds1

About 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile

2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile (PubChem CID 165485031) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile
PubChem CID165485031
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(C)c(-n2[nH]c(C)c(C#N)c2=O)c1
InChIInChI=1S/C13H13N3O/c1-8-4-5-9(2)12(6-8)16-13(17)11(7-14)10(3)15-16/h4-6,15H,1-3H3
InChIKeyQHFPTFXYAVBSJD-UHFFFAOYSA-N
XLogP1.96
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile (CID 165485031) is 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile is Cc1ccc(C)c(-n2[nH]c(C)c(C#N)c2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile?
The InChIKey is QHFPTFXYAVBSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-8-4-5-9(2)12(6-8)16-13(17)11(7-14)10(3)15-16/h4-6,15H,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile?
2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 165485031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).