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

C24H19N3O4 — CID 170524828

IUPAC2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCOc1ccc(-n2[nH]c(-c3ccccc3)c(/C=N/c3ccccc3C(=O)O)c2=O)cc1
InChIInChI=1S/C24H19N3O4/c1-31-18-13-11-17(12-14-18)27-23(28)20(22(26-27)16-7-3-2-4-8-16)15-25-21-10-6-5-9-19(21)24(29)30/h2-15,26H,1H3,(H,29,30)/b25-15+
InChIKeyPNEJASGSVDCRPS-MFKUBSTISA-N
MW413.43 g/mol
LogP4.29
Rot. Bonds6

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

2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid (PubChem CID 170524828) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
PubChem CID170524828
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCOc1ccc(-n2[nH]c(-c3ccccc3)c(/C=N/c3ccccc3C(=O)O)c2=O)cc1
InChIInChI=1S/C24H19N3O4/c1-31-18-13-11-17(12-14-18)27-23(28)20(22(26-27)16-7-3-2-4-8-16)15-25-21-10-6-5-9-19(21)24(29)30/h2-15,26H,1H3,(H,29,30)/b25-15+
InChIKeyPNEJASGSVDCRPS-MFKUBSTISA-N
XLogP4.29
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524827
3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525204
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524942
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2928630
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135687645
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135717716
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid
CID 170524737
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
N-[1-[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 137157750

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid (CID 170524828) is 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid is COc1ccc(-n2[nH]c(-c3ccccc3)c(/C=N/c3ccccc3C(=O)O)c2=O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is PNEJASGSVDCRPS-MFKUBSTISA-N. The full InChI is InChI=1S/C24H19N3O4/c1-31-18-13-11-17(12-14-18)27-23(28)20(22(26-27)16-7-3-2-4-8-16)15-25-21-10-6-5-9-19(21)24(29)30/h2-15,26H,1H3,(H,29,30)/b25-15+.
What are the key properties of 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 413.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 170524828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).