ethyl 6-(3-chloropropyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

• ChemBase ID: 281209
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: n12c(c(cnc1cc(n2)C)CCCCl)C(=O)OCC
• Canonical SMILES: ClCCCc1cnc2n(c1C(=O)OCC)nc(c2)C
• InChI: InChI=1S/C13H16ClN3O2/c1-3-19-13(18)12-10(5-4-6-14)8-15-11-7-9(2)16-17(11)12/h7-8H,3-6H2,1-2H3
• InChIKey: CDFJQNUPIYFWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(3-chloropropyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
• IUPAC Traditional name: ethyl 6-(3-chloropropyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
• Synonyms: ethyl 6-(3-chloropropyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

Database IDs

• MDL Number: MFCD11099931
• PubChem SID: 180666740
• PubChem CID: 39871719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3849888
• LogD (pH = 7.4): 2.3850994
• Log P: 2.3851008
• Molar Refractivity: 84.2394 cm^3
• Polarizability: 27.750074 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.588

Product Information

• Purity: 95%