5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 38052
• Molecular Formular: C5H4N6O2
• Molecular Mass: 180.12426
• Monoisotopic Mass: 180.0395734
• SMILES: c1(n2nnnc2)cc(n[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)n1cnnn1
• InChI: InChI=1S/C5H4N6O2/c12-5(13)3-1-4(8-7-3)11-2-6-9-10-11/h1-2H,(H,7,8)(H,12,13)
• InChIKey: QMCYTZWSWDTSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(1H-Tetrazol-1-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 1039008-40-6
• MDL Number: MFCD12028417
• PubChem SID: 161001359
• PubChem CID: 4774203

CALCULATED PROPERTIES

• Acid pKa: 3.1602678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8714268
• LogD (pH = 7.4): -4.0053687
• Log P: -0.5524216
• Molar Refractivity: 42.8178 cm^3
• Polarizability: 14.440457 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false