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

• ChemBase ID: 24873
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c1(c(n(nc1C)Cc1cc(C(=O)O)ccc1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: JJKZCGLFVALIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00850618
• PubChem SID: 160988180
• PubChem CID: 839868

CALCULATED PROPERTIES

• Acid pKa: 4.0329556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57409537
• LogD (pH = 7.4): -1.0870461
• Log P: 2.0540776
• Molar Refractivity: 83.8961 cm^3
• Polarizability: 26.31002 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false