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

C24H16FN3O3 — CID 129408430

IUPAC(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16FN3O3/c25-20-11-6-18(7-12-20)24-19(16-27(26-24)21-4-2-1-3-5-21)10-15-23(29)17-8-13-22(14-9-17)28(30)31/h1-16H/b15-10-
InChIKeyOOQYDXSZQAAUAS-GDNBJRDFSA-N
MW413.41 g/mol
LogP5.48
Rot. Bonds6

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

(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 129408430) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID129408430
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16FN3O3/c25-20-11-6-18(7-12-20)24-19(16-27(26-24)21-4-2-1-3-5-21)10-15-23(29)17-8-13-22(14-9-17)28(30)31/h1-16H/b15-10-
InChIKeyOOQYDXSZQAAUAS-GDNBJRDFSA-N
XLogP5.48
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(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
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
(E)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 60583051
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (CID 129408430) is (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is OOQYDXSZQAAUAS-GDNBJRDFSA-N. The full InChI is InChI=1S/C24H16FN3O3/c25-20-11-6-18(7-12-20)24-19(16-27(26-24)21-4-2-1-3-5-21)10-15-23(29)17-8-13-22(14-9-17)28(30)31/h1-16H/b15-10-.
What are the key properties of (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 413.41 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 129408430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).