4-amino-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 58601
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1(c(cn[nH]1)N)C(=O)O
• Canonical SMILES: Nc1cn[nH]c1C(=O)O
• InChI: InChI=1S/C4H5N3O2/c5-2-1-6-7-3(2)4(8)9/h1H,5H2,(H,6,7)(H,8,9)
• InChIKey: SHRRRNSPESGSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H-pyrazole-5-carboxylic acid; 4-amino-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-amino-2H-pyrazole-3-carboxylic acid; 4-amino-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-Amino-1H-pyrazole-5-carboxylic acid; 4-amino-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 116008-52-7
• MDL Number: MFCD09991897; MFCD09263801
• PubChem SID: 162063364
• PubChem CID: 22566198

CALCULATED PROPERTIES

• Acid pKa: 3.780899
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5788618
• LogD (pH = 7.4): -3.1291828
• Log P: 0.14193709
• Molar Refractivity: 31.33 cm^3
• Polarizability: 10.777997 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.115

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%