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

• ChemBase ID: 271197
• Molecular Formular: C10H13N5
• Molecular Mass: 203.24372
• Monoisotopic Mass: 203.11709544
• SMILES: n1(nc(cc1N)C(C)C)c1ncccn1
• Canonical SMILES: CC(c1nn(c(c1)N)c1ncccn1)C
• InChI: InChI=1S/C10H13N5/c1-7(2)8-6-9(11)15(14-8)10-12-4-3-5-13-10/h3-7H,11H2,1-2H3
• InChIKey: ONCWFKYELDBOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12192737
• PubChem SID: 164327107
• PubChem CID: 43531907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4464712
• LogD (pH = 7.4): 1.4495578
• Log P: 1.4495974
• Molar Refractivity: 58.7766 cm^3
• Polarizability: 21.540466 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%