4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C23H16ClFN4O — CID 2222769

IUPAC4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClFN4O/c24-19-10-6-17(7-11-19)23(30)27-26-14-18-15-29(21-4-2-1-3-5-21)28-22(18)16-8-12-20(25)13-9-16/h1-15H,(H,27,30)
InChIKeyWRIOBUMZKXELRQ-UHFFFAOYSA-N
MW418.86 g/mol
LogP5.10
Rot. Bonds5

About 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 2222769) has the molecular formula C23H16ClFN4O and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID2222769
Molecular FormulaC23H16ClFN4O
Molecular Weight418.86 g/mol
Exact Mass418.10
IUPAC Name4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClFN4O/c24-19-10-6-17(7-11-19)23(30)27-26-14-18-15-29(21-4-2-1-3-5-21)28-22(18)16-8-12-20(25)13-9-16/h1-15H,(H,27,30)
InChIKeyWRIOBUMZKXELRQ-UHFFFAOYSA-N
XLogP5.10
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 55.10
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
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-amino-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9071102
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6897229
N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 124587265
4-fluoro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6180975
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9071101
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 2222769) is 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is WRIOBUMZKXELRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O/c24-19-10-6-17(7-11-19)23(30)27-26-14-18-15-29(21-4-2-1-3-5-21)28-22(18)16-8-12-20(25)13-9-16/h1-15H,(H,27,30).
What are the key properties of 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 418.86 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 2222769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).