(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one

C22H15BrN2O — CID 122210857

IUPAC(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccccc2)C(c2ccccc2)=NN1c1ccc(Br)cc1
InChIInChI=1S/C22H15BrN2O/c23-18-11-13-19(14-12-18)25-22(26)20(15-16-7-3-1-4-8-16)21(24-25)17-9-5-2-6-10-17/h1-15H/b20-15-
InChIKeyILFJBOBPJGYUAL-HKWRFOASSA-N
MW403.28 g/mol
LogP5.28
Rot. Bonds3

About (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one

(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one (PubChem CID 122210857) has the molecular formula C22H15BrN2O and a molecular weight of 403.28 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one
PubChem CID122210857
Molecular FormulaC22H15BrN2O
Molecular Weight403.28 g/mol
Exact Mass402.04
IUPAC Name(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccccc2)C(c2ccccc2)=NN1c1ccc(Br)cc1
InChIInChI=1S/C22H15BrN2O/c23-18-11-13-19(14-12-18)25-22(26)20(15-16-7-3-1-4-8-16)21(24-25)17-9-5-2-6-10-17/h1-15H/b20-15-
InChIKeyILFJBOBPJGYUAL-HKWRFOASSA-N
XLogP5.28
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.28
H-Bond Donors ≤ 50
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 (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one (CID 122210857) is (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one is O=C1/C(=C\c2ccccc2)C(c2ccccc2)=NN1c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one?
The InChIKey is ILFJBOBPJGYUAL-HKWRFOASSA-N. The full InChI is InChI=1S/C22H15BrN2O/c23-18-11-13-19(14-12-18)25-22(26)20(15-16-7-3-1-4-8-16)21(24-25)17-9-5-2-6-10-17/h1-15H/b20-15-.
What are the key properties of (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one?
(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one has a molecular weight of 403.28 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one is sourced from PubChem (CID 122210857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).