7-(1,5-dimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 18055
• Molecular Formular: C12H11N5O2
• Molecular Mass: 257.24804
• Monoisotopic Mass: 257.09127462
• SMILES: n12nc(cc1nccc2c1c(n(nc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)nccc2c1cnn(c1C)C
• InChI: InChI=1S/C12H11N5O2/c1-7-8(6-14-16(7)2)10-3-4-13-11-5-9(12(18)19)15-17(10)11/h3-6H,1-2H3,(H,18,19)
• InChIKey: ZKGJXIZZNSDXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,5-dimethyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(1,5-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-(1,5-Dimethyl-1H-pyrazol-4-yl)-pyrazolo[1,5-a]-pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04045703
• PubChem SID: 160981362
• PubChem CID: 4774543

CALCULATED PROPERTIES

• Acid pKa: 3.1608877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4488534
• LogD (pH = 7.4): -2.565421
• Log P: 0.61457044
• Molar Refractivity: 89.7246 cm^3
• Polarizability: 26.030437 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false