3-(4-bromophenyl)-7-hydrazinyl-2,5-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 115062
• Molecular Formular: C14H14BrN5
• Molecular Mass: 332.19846
• Monoisotopic Mass: 331.04325747
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)Br)nc(cc2NN)C
• Canonical SMILES: NNc1cc(C)nc2n1nc(c2c1ccc(cc1)Br)C
• InChI: InChI=1S/C14H14BrN5/c1-8-7-12(18-16)20-14(17-8)13(9(2)19-20)10-3-5-11(15)6-4-10/h3-7,18H,16H2,1-2H3
• InChIKey: OVNVULCPLKFHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-7-hydrazinyl-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-(4-bromophenyl)-7-hydrazinyl-2,5-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 3-(4-bromophenyl)-7-hydrazino-2,5-dimethylpyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD16652832
• PubChem SID: 162099919
• PubChem CID: 45496361

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7335622
• LogD (pH = 7.4): 2.8115344
• Log P: 2.8126245
• Molar Refractivity: 94.6756 cm^3
• Polarizability: 32.115524 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.408

Product Information

• Purity: 95+%