2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one

C13H16N2O — CID 66020859

IUPAC2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C13H16N2O/c1-10(2)9-15-13(16)8-12(14-15)11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3
InChIKeyNHQSQUFLSGSBBI-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.50
Rot. Bonds3

About 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one

2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 66020859) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID66020859
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one
SMILESCC(C)Cn1[nH]c(-c2ccccc2)cc1=O
InChIInChI=1S/C13H16N2O/c1-10(2)9-15-13(16)8-12(14-15)11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3
InChIKeyNHQSQUFLSGSBBI-UHFFFAOYSA-N
XLogP2.50
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-methylpropyl)-5-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 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one (CID 66020859) is 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one is CC(C)Cn1[nH]c(-c2ccccc2)cc1=O.
What is the InChIKey of 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is NHQSQUFLSGSBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10(2)9-15-13(16)8-12(14-15)11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one?
2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).