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

C24H17ClFN3O — CID 127049539

IUPAC(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClFN3O/c25-18-8-6-17(7-9-18)24-22(16-29(28-24)21-4-2-1-3-5-21)23(30)14-15-27-20-12-10-19(26)11-13-20/h1-16,27H/b15-14-
InChIKeyRHQMXZQEBQJNKG-PFONDFGASA-N
MW417.87 g/mol
LogP6.14
Rot. Bonds6

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

(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one (PubChem CID 127049539) has the molecular formula C24H17ClFN3O and a molecular weight of 417.87 g/mol. Its IUPAC name is (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one
PubChem CID127049539
Molecular FormulaC24H17ClFN3O
Molecular Weight417.87 g/mol
Exact Mass417.10
IUPAC Name(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClFN3O/c25-18-8-6-17(7-9-18)24-22(16-29(28-24)21-4-2-1-3-5-21)23(30)14-15-27-20-12-10-19(26)11-13-20/h1-16,27H/b15-14-
InChIKeyRHQMXZQEBQJNKG-PFONDFGASA-N
XLogP6.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
CID 127049542
(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one
CID 127050794
(E)-3-(dimethylamino)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 15870546
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
CID 127052009
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2360683
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
3-(4-fluorophenyl)-N',N'-dimethyl-1-phenylpyrazole-4-carbohydrazide
CID 9163796
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
N-(4-acetylphenyl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1068310
3-(4-chlorophenyl)-N-[4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 26311448

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one (CID 127049539) is (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one is O=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one?
The InChIKey is RHQMXZQEBQJNKG-PFONDFGASA-N. The full InChI is InChI=1S/C24H17ClFN3O/c25-18-8-6-17(7-9-18)24-22(16-29(28-24)21-4-2-1-3-5-21)23(30)14-15-27-20-12-10-19(26)11-13-20/h1-16,27H/b15-14-.
What are the key properties of (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one?
(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one has a molecular weight of 417.87 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one is sourced from PubChem (CID 127049539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).