[2-(1H-pyrazol-1-yl)pyrimidin-5-yl]methanamine

• ChemBase ID: 803610
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: C(N)c1cnc(nc1)n1nccc1
• Canonical SMILES: NCc1cnc(nc1)n1cccn1
• InChI: InChI=1S/C8H9N5/c9-4-7-5-10-8(11-6-7)13-3-1-2-12-13/h1-3,5-6H,4,9H2
• InChIKey: ZMDZZRPDPJPPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrazol-1-yl)pyrimidin-5-yl]methanamine
• IUPAC Traditional name: [2-(pyrazol-1-yl)pyrimidin-5-yl]methanamine
• Synonyms: 1-[2-(1H-PYRAZOL-1-YL)PYRIMIDIN-5-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9479005
• LogD (pH = 7.4): -1.5928537
• Log P: -0.059891578
• Molar Refractivity: 49.5034 cm^3
• Polarizability: 18.325861 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%