5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 24088
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(n[nH]c(c2cn(nc2)C)c1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C8H8N4O2/c1-12-4-5(3-9-12)6-2-7(8(13)14)11-10-6/h2-4H,1H3,(H,10,11)(H,13,14)
• InChIKey: SQTWDTBKAUXKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(1-methylpyrazol-4-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 1'-Methyl-2H,1'H-[3,4']bipyrazolyl-5-carboxylic acid

Database IDs

• MDL Number: MFCD06589851
• PubChem SID: 160987395
• PubChem CID: 3161119

CALCULATED PROPERTIES

• Acid pKa: 3.1733599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9953375
• LogD (pH = 7.4): -3.135605
• Log P: 0.1718944
• Molar Refractivity: 60.5467 cm^3
• Polarizability: 19.023804 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false