2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

C19H17N3O3 — CID 170524683

IUPAC2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCc1cccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c1C(=O)O
InChIInChI=1S/C19H17N3O3/c1-12-7-6-10-16(17(12)19(24)25)20-11-15-13(2)21-22(18(15)23)14-8-4-3-5-9-14/h3-11,21H,1-2H3,(H,24,25)/b20-11+
InChIKeyJWNMUKKJLVICBR-RGVLZGJSSA-N
MW335.36 g/mol
LogP3.23
Rot. Bonds4

About 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (PubChem CID 170524683) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
PubChem CID170524683
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCc1cccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c1C(=O)O
InChIInChI=1S/C19H17N3O3/c1-12-7-6-10-16(17(12)19(24)25)20-11-15-13(2)21-22(18(15)23)14-8-4-3-5-9-14/h3-11,21H,1-2H3,(H,24,25)/b20-11+
InChIKeyJWNMUKKJLVICBR-RGVLZGJSSA-N
XLogP3.23
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.23
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

2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135635057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (CID 170524683) is 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is Cc1cccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The InChIKey is JWNMUKKJLVICBR-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-7-6-10-16(17(12)19(24)25)20-11-15-13(2)21-22(18(15)23)14-8-4-3-5-9-14/h3-11,21H,1-2H3,(H,24,25)/b20-11+.
What are the key properties of 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 170524683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).