1-(6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 235804
• Molecular Formular: C8H8ClN5
• Molecular Mass: 209.63562
• Monoisotopic Mass: 209.04682296
• SMILES: n1(c(cc(n1)C)N)c1cc(ncn1)Cl
• Canonical SMILES: Cc1nn(c(c1)N)c1ncnc(c1)Cl
• InChI: InChI=1S/C8H8ClN5/c1-5-2-7(10)14(13-5)8-3-6(9)11-4-12-8/h2-4H,10H2,1H3
• InChIKey: IMTBRUGOHDBTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(6-chloropyrimidin-4-yl)-5-methylpyrazol-3-amine
• Synonyms: 1-(6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD19440630
• PubChem SID: 164291714
• PubChem CID: 45480472

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9384005
• LogD (pH = 7.4): 0.9458725
• Log P: 0.94596857
• Molar Refractivity: 55.8088 cm^3
• Polarizability: 19.848537 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%