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

• ChemBase ID: 15147
• Molecular Formular: C5H6Cl2N6O2
• Molecular Mass: 253.04614
• Monoisotopic Mass: 251.99292882
• SMILES: c1(n2cnnn2)c(c[nH]n1)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)c1c[nH]nc1n1cnnn1.Cl.Cl
• InChI: InChI=1S/C5H4N6O2.2ClH/c12-5(13)3-1-6-8-4(3)11-2-7-9-10-11;;/h1-2H,(H,6,8)(H,12,13);2*1H
• InChIKey: CDTBJQNLNYTVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687201
• PubChem SID: 160978454
• PubChem CID: 46735521

CALCULATED PROPERTIES

• Acid pKa: 3.271845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6544309
• LogD (pH = 7.4): -3.8674824
• Log P: -0.4331054
• Molar Refractivity: 44.25 cm^3
• Polarizability: 14.444997 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