5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 253724
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1(c(c(cn1)C(=O)O)C)c1n[nH]c(=O)cc1
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C9H8N4O3/c1-5-6(9(15)16)4-10-13(5)7-2-3-8(14)12-11-7/h2-4H,1H3,(H,12,14)(H,15,16)
• InChIKey: BEWZIULCPLUCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1-(6-oxo-1,6-dihydropyridazin-3-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09383936
• PubChem SID: 164309634
• PubChem CID: 16227990

CALCULATED PROPERTIES

• Acid pKa: 3.2449782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9031618
• LogD (pH = 7.4): -4.0988793
• Log P: -0.6590943
• Molar Refractivity: 66.2791 cm^3
• Polarizability: 19.728292 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.378

Product Information

• Purity: 95%