4-methoxy-3-[(5-methyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 33719
• Molecular Formular: C13H13N3O5
• Molecular Mass: 291.25942
• Monoisotopic Mass: 291.08552053
• SMILES: c1(c(n(nc1)Cc1cc(C(=O)O)ccc1OC)C)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1C)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H13N3O5/c1-8-11(16(19)20)6-14-15(8)7-10-5-9(13(17)18)3-4-12(10)21-2/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: ITXMWRHQYRSOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(5-methyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(5-methyl-4-nitropyrazol-1-yl)methyl]benzoic acid
• Synonyms: 4-Methoxy-3-[(5-methyl-4-nitro-1H-pyrazol-1-yl)-methyl]benzoic acid

Database IDs

• MDL Number: MFCD12026912
• PubChem SID: 160997026
• PubChem CID: 25219336

CALCULATED PROPERTIES

• Acid pKa: 4.328886
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5674054
• LogD (pH = 7.4): -1.1767942
• Log P: 1.7650361
• Molar Refractivity: 85.7678 cm^3
• Polarizability: 27.118246 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false