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

C31H23ClN2O2 — CID 155516566

IUPAC(E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H23ClN2O2/c32-27-16-11-24(12-17-27)30(35)20-15-26-21-34(28-9-5-2-6-10-28)33-31(26)25-13-18-29(19-14-25)36-22-23-7-3-1-4-8-23/h1-21H,22H2/b20-15+
InChIKeyQMOUXALDYBFPCF-HMMYKYKNSA-N
MW490.99 g/mol
LogP7.67
Rot. Bonds8

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

(E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155516566) has the molecular formula C31H23ClN2O2 and a molecular weight of 490.99 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
PubChem CID155516566
Molecular FormulaC31H23ClN2O2
Molecular Weight490.99 g/mol
Exact Mass490.14
IUPAC Name(E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H23ClN2O2/c32-27-16-11-24(12-17-27)30(35)20-15-26-21-34(28-9-5-2-6-10-28)33-31(26)25-13-18-29(19-14-25)36-22-23-7-3-1-4-8-23/h1-21H,22H2/b20-15+
InChIKeyQMOUXALDYBFPCF-HMMYKYKNSA-N
XLogP7.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(4-chlorophenyl)-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-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one (CID 155516566) is (E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-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)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
The InChIKey is QMOUXALDYBFPCF-HMMYKYKNSA-N. The full InChI is InChI=1S/C31H23ClN2O2/c32-27-16-11-24(12-17-27)30(35)20-15-26-21-34(28-9-5-2-6-10-28)33-31(26)25-13-18-29(19-14-25)36-22-23-7-3-1-4-8-23/h1-21H,22H2/b20-15+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 490.99 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155516566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).