1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C24H16ClFN2O — CID 2901779

IUPAC1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClFN2O/c25-20-11-6-17(7-12-20)23(29)15-10-19-16-28(22-4-2-1-3-5-22)27-24(19)18-8-13-21(26)14-9-18/h1-16H
InChIKeyHCGSAZYJFUPVHN-UHFFFAOYSA-N
MW402.86 g/mol
LogP6.23
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 2901779) has the molecular formula C24H16ClFN2O and a molecular weight of 402.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID2901779
Molecular FormulaC24H16ClFN2O
Molecular Weight402.86 g/mol
Exact Mass402.09
IUPAC Name1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClFN2O/c25-20-11-6-17(7-12-20)23(29)15-10-19-16-28(22-4-2-1-3-5-22)27-24(19)18-8-13-21(26)14-9-18/h1-16H
InChIKeyHCGSAZYJFUPVHN-UHFFFAOYSA-N
XLogP6.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.86
LogP ≤ 56.23
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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Related Compounds

(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 45102865

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 2901779) is 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is HCGSAZYJFUPVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O/c25-20-11-6-17(7-12-20)23(29)15-10-19-16-28(22-4-2-1-3-5-22)27-24(19)18-8-13-21(26)14-9-18/h1-16H.
What are the key properties of 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 402.86 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 2901779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).