2,5,7-trimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 253246
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: c12n(nc(c2)C)c(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C9H11N3/c1-6-4-8(3)12-9(10-6)5-7(2)11-12/h4-5H,1-3H3
• InChIKey: CMVBAPBWJKFPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 112581-74-5
• MDL Number: MFCD02245570
• PubChem SID: 164309156
• PubChem CID: 3611062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1148907
• LogD (pH = 7.4): 1.1152694
• Log P: 1.1152743
• Molar Refractivity: 58.1063 cm^3
• Polarizability: 17.671217 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%