4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid

C20H16BrFN4O4 — CID 59693135

IUPAC4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(F)c(Br)c2)c1O
InChIInChI=1S/C20H16BrFN4O4/c1-10(23-24-19(28)11-3-5-12(6-4-11)20(29)30)16-18(27)17(26(2)25-16)13-7-8-15(22)14(21)9-13/h3-9,27H,1-2H3,(H,24,28)(H,29,30)/b23-10+
InChIKeySWSOGENXZHAYOH-AUEPDCJTSA-N
MW475.27 g/mol
LogP3.55
Rot. Bonds5

About 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid

4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid (PubChem CID 59693135) has the molecular formula C20H16BrFN4O4 and a molecular weight of 475.27 g/mol. Its IUPAC name is 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
PubChem CID59693135
Molecular FormulaC20H16BrFN4O4
Molecular Weight475.27 g/mol
Exact Mass474.03
IUPAC Name4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(F)c(Br)c2)c1O
InChIInChI=1S/C20H16BrFN4O4/c1-10(23-24-19(28)11-3-5-12(6-4-11)20(29)30)16-18(27)17(26(2)25-16)13-7-8-15(22)14(21)9-13/h3-9,27H,1-2H3,(H,24,28)(H,29,30)/b23-10+
InChIKeySWSOGENXZHAYOH-AUEPDCJTSA-N
XLogP3.55
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 90873279
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[5-(3,5-dimethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid;4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 172942396
4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
CID 118326955
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136617919
4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoic acid
CID 59693276
N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide
CID 88965808
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 11213740
methyl 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-hydroxybenzoate
CID 87249615
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoic acid
CID 87249686
3-[2-[(2Z)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylidene]hydrazinyl]-2-oxoethyl]benzoic acid
CID 87892258
N-[(E)-[[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]-phenylmethylidene]amino]benzamide
CID 58209779
1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 162212641

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid (CID 59693135) is 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid is C/C(=N\NC(=O)c1ccc(C(=O)O)cc1)c1nn(C)c(-c2ccc(F)c(Br)c2)c1O.
What is the InChIKey of 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The InChIKey is SWSOGENXZHAYOH-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H16BrFN4O4/c1-10(23-24-19(28)11-3-5-12(6-4-11)20(29)30)16-18(27)17(26(2)25-16)13-7-8-15(22)14(21)9-13/h3-9,27H,1-2H3,(H,24,28)(H,29,30)/b23-10+.
What are the key properties of 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid?
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid has a molecular weight of 475.27 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 59693135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).