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

• ChemBase ID: 271196
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: n1(nc(cc1N)C1CC1)c1ncccn1
• Canonical SMILES: Nc1cc(nn1c1ncccn1)C1CC1
• InChI: InChI=1S/C10H11N5/c11-9-6-8(7-2-3-7)14-15(9)10-12-4-1-5-13-10/h1,4-7H,2-3,11H2
• InChIKey: QEFUJLAPDLLHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977102
• PubChem SID: 164327106
• PubChem CID: 50989666

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9830834
• LogD (pH = 7.4): 0.9858362
• Log P: 0.98587143
• Molar Refractivity: 56.9744 cm^3
• Polarizability: 20.818655 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.079

Product Information

• Purity: 95%