7-chloro-2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 18930
• Molecular Formular: C14H11Cl2N3
• Molecular Mass: 292.16324
• Monoisotopic Mass: 291.03300273
• SMILES: n12c(nc(c(c1Cl)C)C)cc(n2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2n(n1)c(Cl)c(c(n2)C)C
• InChI: InChI=1S/C14H11Cl2N3/c1-8-9(2)17-13-7-12(18-19(13)14(8)16)10-4-3-5-11(15)6-10/h3-7H,1-2H3
• InChIKey: DGIZSUGHDHQEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-Chloro-2-(3-chloro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD08445702
• PubChem SID: 160982237
• PubChem CID: 18524595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2539153
• LogD (pH = 7.4): 4.2539396
• Log P: 4.25394
• Molar Refractivity: 87.7812 cm^3
• Polarizability: 30.634409 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false