1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxylic acid

• ChemBase ID: 308897
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c12c(cnn1ccn2C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C7H7N3O2/c1-9-2-3-10-6(9)5(4-8-10)7(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: GMJYHHCMCASXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxylic acid
• IUPAC Traditional name: 1-methylpyrazolo[1,5-a]imidazole-7-carboxylic acid
• Synonyms: 1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxylic acid

Database IDs

• CAS Number: 135830-16-9
• MDL Number: MFCD13188562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4417591
• LogD (pH = 7.4): -2.6835835
• Log P: 0.74292463
• Molar Refractivity: 51.9075 cm^3
• Polarizability: 15.180632 Å^3
• Polar Surface Area: 59.53 Å^2