5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide

C23H16BrFN4O2 — CID 141322558

IUPAC5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C23H16BrFN4O2/c24-17-8-11-21(30)20(12-17)23(31)27-26-13-16-14-29(19-4-2-1-3-5-19)28-22(16)15-6-9-18(25)10-7-15/h1-14,30H,(H,27,31)
InChIKeySABLWOQYIKRISG-UHFFFAOYSA-N
MW479.31 g/mol
LogP4.91
Rot. Bonds5

About 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide

5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide (PubChem CID 141322558) has the molecular formula C23H16BrFN4O2 and a molecular weight of 479.31 g/mol. Its IUPAC name is 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
PubChem CID141322558
Molecular FormulaC23H16BrFN4O2
Molecular Weight479.31 g/mol
Exact Mass478.04
IUPAC Name5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cc(Br)ccc1O
InChIInChI=1S/C23H16BrFN4O2/c24-17-8-11-21(30)20(12-17)23(31)27-26-13-16-14-29(19-4-2-1-3-5-19)28-22(16)15-6-9-18(25)10-7-15/h1-14,30H,(H,27,31)
InChIKeySABLWOQYIKRISG-UHFFFAOYSA-N
XLogP4.91
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone
CID 688693
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-hydroxybenzohydrazide
CID 6890194
(E)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 24813410
(E)-N-[(E)-benzylideneamino]-2-(4-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 44569670
(5-Bromo-2-hydroxy-phenyl)-[1-(3,4-difluorophenyl)pyrazol-4-yl]methanone
CID 49866081
(E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 135960778
4-[4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137645446
(E)-1-(5-fluoro-2-hydroxyphenyl)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 178321834
N'-((3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-YL)methylene)-2,4-dihydroxybenzohydrazide
CID 51060835
2,4-Dihydroxy-N'-((3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-YL)methylene)benzohydrazide
CID 51061005
5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide
CID 170513368
N-[(3-bromophenyl)methyleneamino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide
CID 145998521

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide (CID 141322558) is 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cc(Br)ccc1O.
What is the InChIKey of 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is SABLWOQYIKRISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O2/c24-17-8-11-21(30)20(12-17)23(31)27-26-13-16-14-29(19-4-2-1-3-5-19)28-22(16)15-6-9-18(25)10-7-15/h1-14,30H,(H,27,31).
What are the key properties of 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide?
5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 479.31 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 141322558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).