7-chloro-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 18933
• Molecular Formular: C19H14ClN3O
• Molecular Mass: 335.78696
• Monoisotopic Mass: 335.08253976
• SMILES: n12c(nc(cc2Cl)c2ccccc2)cc(n1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nn2c(c1)nc(cc2Cl)c1ccccc1
• InChI: InChI=1S/C19H14ClN3O/c1-24-15-9-5-8-14(10-15)17-12-19-21-16(11-18(20)23(19)22-17)13-6-3-2-4-7-13/h2-12H,1H3
• InChIKey: SWWUWCABWYBJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-Chloro-2-(3-methoxy-phenyl)-5-phenyl-pyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD08445712
• PubChem SID: 160982240
• PubChem CID: 18524602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.880487
• LogD (pH = 7.4): 4.880508
• Log P: 4.880508
• Molar Refractivity: 104.5711 cm^3
• Polarizability: 38.767548 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false