2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid

C24H19N3O4 — CID 170524827

IUPAC2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1c(-c2ccccc2)[nH]n(-c2ccc(CO)cc2)c1=O
InChIInChI=1S/C24H19N3O4/c28-15-16-10-12-18(13-11-16)27-23(29)20(22(26-27)17-6-2-1-3-7-17)14-25-21-9-5-4-8-19(21)24(30)31/h1-14,26,28H,15H2,(H,30,31)/b25-14+
InChIKeyBGMRVMGMSIUMCC-AFUMVMLFSA-N
MW413.43 g/mol
LogP3.77
Rot. Bonds6

About 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid

2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid (PubChem CID 170524827) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
PubChem CID170524827
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1c(-c2ccccc2)[nH]n(-c2ccc(CO)cc2)c1=O
InChIInChI=1S/C24H19N3O4/c28-15-16-10-12-18(13-11-16)27-23(29)20(22(26-27)17-6-2-1-3-7-17)14-25-21-9-5-4-8-19(21)24(30)31/h1-14,26,28H,15H2,(H,30,31)/b25-14+
InChIKeyBGMRVMGMSIUMCC-AFUMVMLFSA-N
XLogP3.77
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525204
2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid
CID 170525151
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524942
2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid
CID 170524737
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
4-(2-hydroxyethyliminomethyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 4873257
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
5-chloro-2-[[2-[4-(hydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170525153
2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135628591
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 136742483

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid (CID 170524827) is 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid is O=C(O)c1ccccc1/N=C/c1c(-c2ccccc2)[nH]n(-c2ccc(CO)cc2)c1=O.
What is the InChIKey of 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is BGMRVMGMSIUMCC-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H19N3O4/c28-15-16-10-12-18(13-11-16)27-23(29)20(22(26-27)17-6-2-1-3-7-17)14-25-21-9-5-4-8-19(21)24(30)31/h1-14,26,28H,15H2,(H,30,31)/b25-14+.
What are the key properties of 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 413.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 170524827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).