3-methyl-1-(pyrimidin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 123707
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(c(cc(n1)C)N)c1ncccn1
• Canonical SMILES: Cc1nn(c(c1)N)c1ncccn1
• InChI: InChI=1S/C8H9N5/c1-6-5-7(9)13(12-6)8-10-3-2-4-11-8/h2-5H,9H2,1H3
• InChIKey: NBTODGHAMDDPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyrimidin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(pyrimidin-2-yl)pyrazol-3-amine
• Synonyms: 3-methyl-1-(pyrimidin-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12190039
• PubChem SID: 162218060
• PubChem CID: 43420019

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20104557
• LogD (pH = 7.4): 0.20601152
• Log P: 0.2060752
• Molar Refractivity: 49.5752 cm^3
• Polarizability: 17.86867 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.365

Product Information

• Purity: 95%