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

• ChemBase ID: 277665
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1(ncc(c1)N)c1ncccn1
• Canonical SMILES: Nc1cnn(c1)c1ncccn1
• InChI: InChI=1S/C7H7N5/c8-6-4-11-12(5-6)7-9-2-1-3-10-7/h1-5H,8H2
• InChIKey: YQMXNLJSYFTVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12192741
• PubChem SID: 164333575
• PubChem CID: 43531925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014593953
• LogD (pH = 7.4): -0.014586071
• Log P: -0.01458597
• Molar Refractivity: 45.7304 cm^3
• Polarizability: 16.114902 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.634

Product Information

• Purity: 95%