5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 31172
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c12n(ncc2C=O)c(cc(n1)C)C
• Canonical SMILES: O=Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C9H9N3O/c1-6-3-7(2)12-9(11-6)8(5-13)4-10-12/h3-5H,1-2H3
• InChIKey: MYZRYTYZNHXGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde
• Synonyms: 5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde; 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbaldehyde

Database IDs

• CAS Number: 878414-63-2
• MDL Number: MFCD07643296
• PubChem SID: 160994479
• PubChem CID: 6484683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6963988
• LogD (pH = 7.4): 0.69640636
• Log P: 0.6964065
• Molar Refractivity: 60.0988 cm^3
• Polarizability: 17.834112 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false