5-(2H-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 247562
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(nn(c(c1)c1cc2c(OCO2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(n1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H10N2O4/c1-14-9(5-8(13-14)12(15)16)7-2-3-10-11(4-7)18-6-17-10/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: SOJMBCFMADCRKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
• Synonyms: 5-(2H-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD14531179
• PubChem SID: 164303472
• PubChem CID: 62269411

CALCULATED PROPERTIES

• Log P: 1.634999
• Molar Refractivity: 72.6262 cm^3
• Polarizability: 24.667618 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.163804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67715645
• LogD (pH = 7.4): -1.8167593

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%