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

• ChemBase ID: 311377
• Molecular Formular: C12H10ClN3O4
• Molecular Mass: 295.6785
• Monoisotopic Mass: 295.0359835
• SMILES: c1(c(c(n(n1)Cc1ccc(C(=O)O)cc1)C)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(c(c1Cl)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H10ClN3O4/c1-7-10(13)11(16(19)20)14-15(7)6-8-2-4-9(5-3-8)12(17)18/h2-5H,6H2,1H3,(H,17,18)
• InChIKey: RPDSHNBIFOPINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 491831-83-5
• MDL Number: MFCD01114905

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7263372
• LogD (pH = 7.4): 0.034813456
• Log P: 3.1212096
• Molar Refractivity: 83.4187 cm^3
• Polarizability: 26.576277 Å^3
• Polar Surface Area: 98.26 Å^2