4-(propan-2-yl)-1H-pyrazol-3-amine

• ChemBase ID: 799533
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: [nH]1nc(c(c1)C(C)C)N
• Canonical SMILES: CC(c1c[nH]nc1N)C
• InChI: InChI=1S/C6H11N3/c1-4(2)5-3-8-9-6(5)7/h3-4H,1-2H3,(H3,7,8,9)
• InChIKey: UQTLFNBARWAWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-isopropyl-1H-pyrazol-3-amine
• Synonyms: 4-isopropyl-1H-pyrazol-3-amine

Database IDs

• CAS Number: 151521-49-2

CALCULATED PROPERTIES

• Acid pKa: 17.372562
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2787834
• LogD (pH = 7.4): 1.2878537
• Log P: 1.2879705
• Molar Refractivity: 38.9501 cm^3
• Polarizability: 13.710771 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%