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

C24H16FN3O3 — CID 57402944

IUPAC(E)-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-XNTDXEJSSA-N
MW413.41 g/mol
LogP5.48
Rot. Bonds6

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

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 57402944) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID57402944
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name(E)-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-XNTDXEJSSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (CID 57402944) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-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 (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is OOQYDXSZQAAUAS-XNTDXEJSSA-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 (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-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 (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 57402944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).