4-benzylidene-3-phenyl-1H-pyrazol-5-one

C16H12N2O — CID 85436313

IUPAC4-benzylidene-3-phenyl-1H-pyrazol-5-one
SMILESO=C1NN=C(c2ccccc2)C1=Cc1ccccc1
InChIInChI=1S/C16H12N2O/c19-16-14(11-12-7-3-1-4-8-12)15(17-18-16)13-9-5-2-6-10-13/h1-11H,(H,18,19)
InChIKeyQPKVHLKMOGVBHB-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.60
Rot. Bonds2

About 4-benzylidene-3-phenyl-1H-pyrazol-5-one

4-benzylidene-3-phenyl-1H-pyrazol-5-one (PubChem CID 85436313) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-benzylidene-3-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-benzylidene-3-phenyl-1H-pyrazol-5-one
PubChem CID85436313
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name4-benzylidene-3-phenyl-1H-pyrazol-5-one
SMILESO=C1NN=C(c2ccccc2)C1=Cc1ccccc1
InChIInChI=1S/C16H12N2O/c19-16-14(11-12-7-3-1-4-8-12)15(17-18-16)13-9-5-2-6-10-13/h1-11H,(H,18,19)
InChIKeyQPKVHLKMOGVBHB-UHFFFAOYSA-N
XLogP2.60
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-3-phenyl-1H-pyrazol-5-one?
The IUPAC name of 4-benzylidene-3-phenyl-1H-pyrazol-5-one (CID 85436313) is 4-benzylidene-3-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-benzylidene-3-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 4-benzylidene-3-phenyl-1H-pyrazol-5-one is O=C1NN=C(c2ccccc2)C1=Cc1ccccc1.
What is the InChIKey of 4-benzylidene-3-phenyl-1H-pyrazol-5-one?
The InChIKey is QPKVHLKMOGVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c19-16-14(11-12-7-3-1-4-8-12)15(17-18-16)13-9-5-2-6-10-13/h1-11H,(H,18,19).
What are the key properties of 4-benzylidene-3-phenyl-1H-pyrazol-5-one?
4-benzylidene-3-phenyl-1H-pyrazol-5-one has a molecular weight of 248.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-3-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 85436313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).