4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide

C18H15FN4O2 — CID 135579257

IUPAC4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O2/c1-12-16(18(25)23(22-12)15-5-3-2-4-6-15)11-20-21-17(24)13-7-9-14(19)10-8-13/h2-11,22H,1H3,(H,21,24)/b20-11+
InChIKeyIVABKHRNOWLFID-RGVLZGJSSA-N
MW338.34 g/mol
LogP2.38
Rot. Bonds4

About 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide

4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide (PubChem CID 135579257) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
PubChem CID135579257
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O2/c1-12-16(18(25)23(22-12)15-5-3-2-4-6-15)11-20-21-17(24)13-7-9-14(19)10-8-13/h2-11,22H,1H3,(H,21,24)/b20-11+
InChIKeyIVABKHRNOWLFID-RGVLZGJSSA-N
XLogP2.38
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
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)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
CID 171980572
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 4115295
N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 137302245
3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136918892
2-(2-methoxyphenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1047656
N-[(Z)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 135781920
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide (CID 135579257) is 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is IVABKHRNOWLFID-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-12-16(18(25)23(22-12)15-5-3-2-4-6-15)11-20-21-17(24)13-7-9-14(19)10-8-13/h2-11,22H,1H3,(H,21,24)/b20-11+.
What are the key properties of 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 338.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 135579257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).