(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one

C31H24N2O2 — CID 155516647

IUPAC(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H24N2O2/c34-30(25-12-6-2-7-13-25)21-18-27-22-33(28-14-8-3-9-15-28)32-31(27)26-16-19-29(20-17-26)35-23-24-10-4-1-5-11-24/h1-22H,23H2/b21-18+
InChIKeyKQZIDOFFYMUKKF-DYTRJAOYSA-N
MW456.55 g/mol
LogP7.01
Rot. Bonds8

About (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155516647) has the molecular formula C31H24N2O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
PubChem CID155516647
Molecular FormulaC31H24N2O2
Molecular Weight456.55 g/mol
Exact Mass456.18
IUPAC Name(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H24N2O2/c34-30(25-12-6-2-7-13-25)21-18-27-22-33(28-14-8-3-9-15-28)32-31(27)26-16-19-29(20-17-26)35-23-24-10-4-1-5-11-24/h1-22H,23H2/b21-18+
InChIKeyKQZIDOFFYMUKKF-DYTRJAOYSA-N
XLogP7.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-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 (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one (CID 155516647) is (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The InChIKey is KQZIDOFFYMUKKF-DYTRJAOYSA-N. The full InChI is InChI=1S/C31H24N2O2/c34-30(25-12-6-2-7-13-25)21-18-27-22-33(28-14-8-3-9-15-28)32-31(27)26-16-19-29(20-17-26)35-23-24-10-4-1-5-11-24/h1-22H,23H2/b21-18+.
What are the key properties of (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
(E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 456.55 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155516647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).