5-chloro-1,3-dimethyl-6-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 72125
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: c12c(nc(n(c1=O)CCC)Cl)c(nn2C)C
• Canonical SMILES: CCCn1c(Cl)nc2c(c1=O)n(C)nc2C
• InChI: InChI=1S/C10H13ClN4O/c1-4-5-15-9(16)8-7(12-10(15)11)6(2)13-14(8)3/h4-5H2,1-3H3
• InChIKey: VDCNGFQQPGUHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-6-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-6-propylpyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 5-Chloro-1,3-dimethyl-6-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

Database IDs

• PubChem SID: 162103991
• PubChem CID: 71299952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.362405
• LogD (pH = 7.4): 1.362405
• Log P: 1.362405
• Molar Refractivity: 75.6446 cm^3
• Polarizability: 22.793747 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT