6-(1H-pyrazol-1-yl)pyridazine-3-carboxylic acid

• ChemBase ID: 114546
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: n1(c2nnc(C(=O)O)cc2)nccc1
• Canonical SMILES: OC(=O)c1ccc(nn1)n1cccn1
• InChI: InChI=1S/C8H6N4O2/c13-8(14)6-2-3-7(11-10-6)12-5-1-4-9-12/h1-5H,(H,13,14)
• InChIKey: ZQDVWBXWFGILJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrazol-1-yl)pyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-(pyrazol-1-yl)pyridazine-3-carboxylic acid
• Synonyms: 6-(1H-pyrazol-1-yl)pyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09881202
• PubChem SID: 162099491
• PubChem CID: 33726498

CALCULATED PROPERTIES

• Acid pKa: 3.676225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3432434
• LogD (pH = 7.4): -2.8236058
• Log P: 0.4995127
• Molar Refractivity: 49.3238 cm^3
• Polarizability: 17.399912 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.97706

Product Information

• Purity: 95+%