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

• ChemBase ID: 263776
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1c(n[nH]c1N)C(C)C
• Canonical SMILES: CC(c1cc([nH]n1)N)C
• InChI: InChI=1S/C6H11N3/c1-4(2)5-3-6(7)9-8-5/h3-4H,1-2H3,(H3,7,8,9)
• InChIKey: INSBBZDRQQVATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1H-pyrazol-5-amine; 5-(propan-2-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-isopropyl-2H-pyrazol-3-amine; 5-isopropyl-1H-pyrazol-3-amine
• Synonyms: 3-(propan-2-yl)-1H-pyrazol-5-amine; 5-ISOPROPYL-1H-PYRAZOL-3-AMINE; 3-ISOPROPYL-1H-PYRAZOL-5-AMINE

Database IDs

• CAS Number: 56367-24-9
• MDL Number: MFCD07368951
• PubChem SID: 164319686
• PubChem CID: 2769527

CALCULATED PROPERTIES

• Acid pKa: 14.65013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8872003
• LogD (pH = 7.4): 0.9123568
• Log P: 0.9126872
• Molar Refractivity: 37.492 cm^3
• Polarizability: 13.71393 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.061

Product Information

• Purity: 95%; 98%