3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 260786
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(nc(c(c1C)N)C)C(C)C
• Canonical SMILES: Cc1nn(c(c1N)C)C(C)C
• InChI: InChI=1S/C8H15N3/c1-5(2)11-7(4)8(9)6(3)10-11/h5H,9H2,1-4H3
• InChIKey: YWDXPQXEGATNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-isopropyl-3,5-dimethylpyrazol-4-amine
• Synonyms: 3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-amine; 1-isopropyl-3,5-dimethyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 60706-59-4
• MDL Number: MFCD01693703
• PubChem SID: 164316696
• PubChem CID: 3031275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67554176
• LogD (pH = 7.4): 0.6764824
• Log P: 0.6764944
• Molar Refractivity: 58.5704 cm^3
• Polarizability: 17.238165 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%