4-bromo-1-(pyrimidin-2-yl)-1H-pyrazol-3-amine

• ChemBase ID: 238944
• Molecular Formular: C7H6BrN5
• Molecular Mass: 240.06004
• Monoisotopic Mass: 238.98065722
• SMILES: n1(nc(c(c1)Br)N)c1ncccn1
• Canonical SMILES: Brc1cn(nc1N)c1ncccn1
• InChI: InChI=1S/C7H6BrN5/c8-5-4-13(12-6(5)9)7-10-2-1-3-11-7/h1-4H,(H2,9,12)
• InChIKey: ZZUWREGROFVVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(pyrimidin-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-bromo-1-(pyrimidin-2-yl)pyrazol-3-amine
• Synonyms: 4-bromo-1-(pyrimidin-2-yl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD14594868
• PubChem SID: 164294854
• PubChem CID: 61176054

CALCULATED PROPERTIES

• Acid pKa: 18.595276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3484058
• LogD (pH = 7.4): 1.3486215
• Log P: 1.3486242
• Molar Refractivity: 53.6667 cm^3
• Polarizability: 19.070473 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%