4,5-dimethyl-2-phenyl-1H-pyrazol-3-one

C11H12N2O — CID 604673

IUPAC4,5-dimethyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C
InChIInChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyXZQXOUJKVOYPAH-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.78
Rot. Bonds1

About 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one

4,5-dimethyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 604673) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-phenyl-1H-pyrazol-3-one
PubChem CID604673
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4,5-dimethyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C
InChIInChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyXZQXOUJKVOYPAH-UHFFFAOYSA-N
XLogP1.78
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one 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 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one (CID 604673) is 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is XZQXOUJKVOYPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3.
What are the key properties of 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one?
4,5-dimethyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 188.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 604673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).