2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one

C12H14N2O — CID 175019523

IUPAC2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one
SMILESCC1=NN(c2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-7-12(15)10(3)13-14/h4-6H,7H2,1-3H3
InChIKeyAAARHXLIGKWXMN-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.07
Rot. Bonds1

About 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one

2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one (PubChem CID 175019523) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one
PubChem CID175019523
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one
SMILESCC1=NN(c2ccc(C)c(C)c2)CC1=O
InChIInChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-7-12(15)10(3)13-14/h4-6H,7H2,1-3H3
InChIKeyAAARHXLIGKWXMN-UHFFFAOYSA-N
XLogP2.07
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one (CID 175019523) is 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one is CC1=NN(c2ccc(C)c(C)c2)CC1=O.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one?
The InChIKey is AAARHXLIGKWXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-7-12(15)10(3)13-14/h4-6H,7H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one?
2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one has a molecular weight of 202.26 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-methyl-3H-pyrazol-4-one is sourced from PubChem (CID 175019523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).