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

C19H17N3O3 — CID 170398545

IUPAC2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)C1/C=N/c1cccc(C)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/h3-11,15H,1-2H3,(H,24,25)/b20-11+
InChIKeyBLDOTEPTEHAHEQ-RGVLZGJSSA-N
MW335.36 g/mol
LogP3.43
Rot. Bonds4

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

2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid (PubChem CID 170398545) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
PubChem CID170398545
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)C1/C=N/c1cccc(C)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/h3-11,15H,1-2H3,(H,24,25)/b20-11+
InChIKeyBLDOTEPTEHAHEQ-RGVLZGJSSA-N
XLogP3.43
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid (CID 170398545) is 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid is CC1=NN(c2ccccc2)C(=O)C1/C=N/c1cccc(C)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid?
The InChIKey is BLDOTEPTEHAHEQ-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/h3-11,15H,1-2H3,(H,24,25)/b20-11+.
What are the key properties of 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid?
2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 170398545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).