1H-pyrazolo[1,5-a]imidazole-6-carboxylic acid

• ChemBase ID: 280906
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: c1(nn2c(c1)[nH]cc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2n(n1)cc[nH]2
• InChI: InChI=1S/C6H5N3O2/c10-6(11)4-3-5-7-1-2-9(5)8-4/h1-3,7H,(H,10,11)
• InChIKey: JMVBGEJGFHHOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[1,5-a]imidazole-6-carboxylic acid
• IUPAC Traditional name: 1H-pyrazolo[1,5-a]imidazole-6-carboxylic acid
• Synonyms: 1H-imidazo[1,2-b]pyrazole-6-carboxylic acid

Database IDs

• CAS Number: 159181-78-9
• MDL Number: MFCD09971769
• PubChem SID: 180666437
• PubChem CID: 10012087

CALCULATED PROPERTIES

• Acid pKa: 3.1353023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4327419
• LogD (pH = 7.4): -2.551051
• Log P: 0.9050989
• Molar Refractivity: 46.6388 cm^3
• Polarizability: 13.439659 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.223

Product Information

• Purity: 95%