7-chloro-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 118755
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: n12c(c(c(n1)C)c1cc(c(cc1)OC)OC)nc(cc2Cl)C
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)nn2c1nc(C)cc2Cl
• InChI: InChI=1S/C16H16ClN3O2/c1-9-7-14(17)20-16(18-9)15(10(2)19-20)11-5-6-12(21-3)13(8-11)22-4/h5-8H,1-4H3
• InChIKey: KJSQQRAYGDVNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD06773061
• PubChem SID: 162102616
• PubChem CID: 4900404

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.566544
• LogD (pH = 7.4): 2.5666497
• Log P: 2.566651
• Molar Refractivity: 95.8251 cm^3
• Polarizability: 33.80919 Å^3
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.13374

Product Information

• Purity: 95+%