5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one

C13H12N2O2 — CID 131871012

IUPAC5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)C=Cc2ccccc2)C(=O)C1
InChIInChI=1S/C13H12N2O2/c1-10-9-13(17)15(14-10)12(16)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyXJOYSNBATIXTGG-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.83
Rot. Bonds2

About 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one

5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one (PubChem CID 131871012) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one
PubChem CID131871012
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)C=Cc2ccccc2)C(=O)C1
InChIInChI=1S/C13H12N2O2/c1-10-9-13(17)15(14-10)12(16)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyXJOYSNBATIXTGG-UHFFFAOYSA-N
XLogP1.83
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-methyl-2-(3-phenylprop-2-enoyl)-4H-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 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one (CID 131871012) is 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one is CC1=NN(C(=O)C=Cc2ccccc2)C(=O)C1.
What is the InChIKey of 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one?
The InChIKey is XJOYSNBATIXTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-10-9-13(17)15(14-10)12(16)8-7-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one?
5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one has a molecular weight of 228.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one is sourced from PubChem (CID 131871012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).