3-(4-chlorophenyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115076
• Molecular Formular: C14H10ClN3O3
• Molecular Mass: 303.7005
• Monoisotopic Mass: 303.04106888
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)Cl)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1c(C)nn2c1[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C14H10ClN3O3/c1-7-11(8-2-4-9(15)5-3-8)12-16-6-10(14(20)21)13(19)18(12)17-7/h2-6,16H,1H3,(H,20,21)
• InChIKey: KCTCNXDJTWWYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-(4-chlorophenyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16652845
• PubChem SID: 162099862
• PubChem CID: 45496374

CALCULATED PROPERTIES

• Acid pKa: 3.599188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17930807
• LogD (pH = 7.4): -1.2679253
• Log P: 2.07545
• Molar Refractivity: 77.4337 cm^3
• Polarizability: 29.851164 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.274

Product Information

• Purity: 95+%