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

• ChemBase ID: 30793
• Molecular Formular: C5H4N6O2
• Molecular Mass: 180.12426
• Monoisotopic Mass: 180.0395734
• SMILES: c1(n2nnnc2)c(C(=O)O)c[nH]n1
• Canonical SMILES: OC(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C5H4N6O2/c12-5(13)3-1-6-8-4(3)11-2-7-9-10-11/h1-2H,(H,6,8)(H,12,13)
• InChIKey: QRWRAPLZMIQPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1011355-63-7
• MDL Number: MFCD06011081; MFCD03074690
• PubChem SID: 160994100
• PubChem CID: 645797

CALCULATED PROPERTIES

• Acid pKa: 3.3892972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.07243
• LogD (pH = 7.4): -4.3529296
• Log P: -1.1019452
• Molar Refractivity: 43.1898 cm^3
• Polarizability: 14.44106 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

Product Information

• Empirical Formula (Hill Notation): C5H4N6O2

DETAILS

Sigma Aldrich - CBR01085

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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