1H-pyrazole-3,5-dicarboxylic acid

• ChemBase ID: 69496
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: [nH]1nc(cc1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
• InChIKey: YDMVPJZBYSWOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-3,5-dicarboxylic acid
• IUPAC Traditional name: 1H-pyrazole-3,5-dicarboxylic acid
• Synonyms: 1H-Pyrazole-3,5-dicarboxylic acid monohydrate; 3,5-Pyrazoledicarboxylic acid; 吡唑-3,5-二羧酸单水合物

Database IDs

• CAS Number: 303180-11-2; 3112-31-0
• EC Number: 221-474-7
• MDL Number: MFCD00005235; MFCD00149323
• Beilstein Number: 147821
• PubChem SID: 162035222
• PubChem CID: 76559

CALCULATED PROPERTIES

• Acid pKa: 2.977476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.423337
• LogD (pH = 7.4): -6.9244432
• Log P: -0.101552926
• Molar Refractivity: 33.7633 cm^3
• Polarizability: 12.144861 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 294°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%