2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C23H16BrFN4O — CID 6897229

IUPAC2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1Br
InChIInChI=1S/C23H16BrFN4O/c24-21-9-5-4-8-20(21)23(30)27-26-14-17-15-29(19-6-2-1-3-7-19)28-22(17)16-10-12-18(25)13-11-16/h1-15H,(H,27,30)/b26-14+
InChIKeyGTQFVWHCWSRXDB-VULFUBBASA-N
MW463.31 g/mol
LogP5.20
Rot. Bonds5

About 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6897229) has the molecular formula C23H16BrFN4O and a molecular weight of 463.31 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID6897229
Molecular FormulaC23H16BrFN4O
Molecular Weight463.31 g/mol
Exact Mass462.05
IUPAC Name2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1Br
InChIInChI=1S/C23H16BrFN4O/c24-21-9-5-4-8-20(21)23(30)27-26-14-17-15-29(19-6-2-1-3-7-19)28-22(17)16-10-12-18(25)13-11-16/h1-15H,(H,27,30)/b26-14+
InChIKeyGTQFVWHCWSRXDB-VULFUBBASA-N
XLogP5.20
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
2-bromo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 5151763
2-fluoro-N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9236351
2-bromo-N-[(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 2354736
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
4-[1-(4-carboxyphenyl)-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 164517437
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 6175980
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 6897229) is 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is GTQFVWHCWSRXDB-VULFUBBASA-N. The full InChI is InChI=1S/C23H16BrFN4O/c24-21-9-5-4-8-20(21)23(30)27-26-14-17-15-29(19-6-2-1-3-7-19)28-22(17)16-10-12-18(25)13-11-16/h1-15H,(H,27,30)/b26-14+.
What are the key properties of 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 463.31 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6897229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).