3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

C25H21N3O3 — CID 170524942

IUPAC3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCc1cc(C)c(/N=C/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c(C(=O)O)c1
InChIInChI=1S/C25H21N3O3/c1-16-13-17(2)22(20(14-16)25(30)31)26-15-21-23(18-9-5-3-6-10-18)27-28(24(21)29)19-11-7-4-8-12-19/h3-15,27H,1-2H3,(H,30,31)/b26-15+
InChIKeyFCXULYQMBZRLDB-CVKSISIWSA-N
MW411.46 g/mol
LogP4.90
Rot. Bonds5

About 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (PubChem CID 170524942) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
PubChem CID170524942
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCc1cc(C)c(/N=C/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c(C(=O)O)c1
InChIInChI=1S/C25H21N3O3/c1-16-13-17(2)22(20(14-16)25(30)31)26-15-21-23(18-9-5-3-6-10-18)27-28(24(21)29)19-11-7-4-8-12-19/h3-15,27H,1-2H3,(H,30,31)/b26-15+
InChIKeyFCXULYQMBZRLDB-CVKSISIWSA-N
XLogP4.90
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525204
2-[[2-(4-ethylphenyl)-5-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-fluorobenzoic acid
CID 170524737
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524827
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
5-chloro-2-[[2-[4-(hydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170525153
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid;2-[(5-methanidyl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid
CID 170525047
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The IUPAC name of 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (CID 170524942) is 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is Cc1cc(C)c(/N=C/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The InChIKey is FCXULYQMBZRLDB-CVKSISIWSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-16-13-17(2)22(20(14-16)25(30)31)26-15-21-23(18-9-5-3-6-10-18)27-28(24(21)29)19-11-7-4-8-12-19/h3-15,27H,1-2H3,(H,30,31)/b26-15+.
What are the key properties of 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid has a molecular weight of 411.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 170524942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).