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

• ChemBase ID: 283790
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1([N+](=O)[O-])nn(cc1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: [O-][N+](=O)c1ccn(n1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(6-9)7-13-5-4-10(12-13)14(17)18/h1-6H,7H2,(H,15,16)
• InChIKey: PCWADYMLQJVXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01114893
• PubChem SID: 180669321
• PubChem CID: 819609

CALCULATED PROPERTIES

• Acid pKa: 4.0309544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8378169
• LogD (pH = 7.4): -0.82344335
• Log P: 2.3176036
• Molar Refractivity: 74.4684 cm^3
• Polarizability: 22.821327 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%