5-benzoyl-2-phenyl-4H-pyrazol-3-one

C16H12N2O2 — CID 12609851

IUPAC5-benzoyl-2-phenyl-4H-pyrazol-3-one
SMILESO=C(C1=NN(c2ccccc2)C(=O)C1)c1ccccc1
InChIInChI=1S/C16H12N2O2/c19-15-11-14(16(20)12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyRBJDJOQMHZNPTK-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.66
Rot. Bonds3

About 5-benzoyl-2-phenyl-4H-pyrazol-3-one

5-benzoyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 12609851) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-benzoyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-benzoyl-2-phenyl-4H-pyrazol-3-one
PubChem CID12609851
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name5-benzoyl-2-phenyl-4H-pyrazol-3-one
SMILESO=C(C1=NN(c2ccccc2)C(=O)C1)c1ccccc1
InChIInChI=1S/C16H12N2O2/c19-15-11-14(16(20)12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyRBJDJOQMHZNPTK-UHFFFAOYSA-N
XLogP2.66
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-benzoyl-2-phenyl-4H-pyrazol-3-one (CID 12609851) is 5-benzoyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-benzoyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-benzoyl-2-phenyl-4H-pyrazol-3-one is O=C(C1=NN(c2ccccc2)C(=O)C1)c1ccccc1.
What is the InChIKey of 5-benzoyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is RBJDJOQMHZNPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-15-11-14(16(20)12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of 5-benzoyl-2-phenyl-4H-pyrazol-3-one?
5-benzoyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 264.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 12609851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).