7-chloro-2,5-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 65089
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: c1c(nc2n(c1Cl)nc(c2)C)C
• Canonical SMILES: Cc1cc(Cl)n2c(n1)cc(n2)C
• InChI: InChI=1S/C8H8ClN3/c1-5-3-7(9)12-8(10-5)4-6(2)11-12/h3-4H,1-2H3
• InChIKey: QGROGNQUPBOMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136549-13-8
• MDL Number: MFCD11043774
• PubChem SID: 162030828
• PubChem CID: 18406987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2345375
• LogD (pH = 7.4): 1.2347654
• Log P: 1.2347683
• Molar Refractivity: 57.7625 cm^3
• Polarizability: 17.853485 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false