(E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one

C25H15Cl2F3N2O — CID 155814379

IUPAC(E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C25H15Cl2F3N2O/c26-18-10-6-16(7-11-18)22(33)15-14-21-23(17-8-12-19(27)13-9-17)31-32(24(21)25(28,29)30)20-4-2-1-3-5-20/h1-15H/b15-14+
InChIKeyZMCIBXVODZNJRR-CCEZHUSRSA-N
MW487.31 g/mol
LogP7.76
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155814379) has the molecular formula C25H15Cl2F3N2O and a molecular weight of 487.31 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one
PubChem CID155814379
Molecular FormulaC25H15Cl2F3N2O
Molecular Weight487.31 g/mol
Exact Mass486.05
IUPAC Name(E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C25H15Cl2F3N2O/c26-18-10-6-16(7-11-18)22(33)15-14-21-23(17-8-12-19(27)13-9-17)31-32(24(21)25(28,29)30)20-4-2-1-3-5-20/h1-15H/b15-14+
InChIKeyZMCIBXVODZNJRR-CCEZHUSRSA-N
XLogP7.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.31
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one (CID 155814379) is (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one is O=C(/C=C/c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one?
The InChIKey is ZMCIBXVODZNJRR-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H15Cl2F3N2O/c26-18-10-6-16(7-11-18)22(33)15-14-21-23(17-8-12-19(27)13-9-17)31-32(24(21)25(28,29)30)20-4-2-1-3-5-20/h1-15H/b15-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 487.31 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155814379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).