7-chloro-6-(2-chloroethyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 123465
• Molecular Formular: C16H15Cl2N3
• Molecular Mass: 320.2164
• Monoisotopic Mass: 319.06430286
• SMILES: n12c(c(c(n2)C)c2ccccc2)nc(c(c1Cl)CCCl)C
• Canonical SMILES: ClCCc1c(C)nc2n(c1Cl)nc(c2c1ccccc1)C
• InChI: InChI=1S/C16H15Cl2N3/c1-10-13(8-9-17)15(18)21-16(19-10)14(11(2)20-21)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
• InChIKey: HLVAMRWHELJVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-6-(2-chloroethyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-6-(2-chloroethyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-6-(2-chloroethyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine

Database IDs

• PubChem SID: 162217818
• PubChem CID: 4902788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7577965
• LogD (pH = 7.4): 3.7578957
• Log P: 3.757897
• Molar Refractivity: 97.5206 cm^3
• Polarizability: 34.19065 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true