3-chloro-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 283688
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: c12n(c(cc(n1)C1CC1)C(=O)O)ncc2Cl
• Canonical SMILES: OC(=O)c1cc(nc2n1ncc2Cl)C1CC1
• InChI: InChI=1S/C10H8ClN3O2/c11-6-4-12-14-8(10(15)16)3-7(5-1-2-5)13-9(6)14/h3-5H,1-2H2,(H,15,16)
• InChIKey: SKFIYQDQYNNIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
• Synonyms: 3-chloro-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD09470694
• PubChem SID: 180669219
• PubChem CID: 25247711

CALCULATED PROPERTIES

• Acid pKa: 3.3832135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35819814
• LogD (pH = 7.4): -1.6614189
• Log P: 1.7457677
• Molar Refractivity: 67.7028 cm^3
• Polarizability: 21.501867 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%