2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methylpentanamide dihydrochloride

• ChemBase ID: 243643
• Molecular Formular: C11H22Cl2N4O
• Molecular Mass: 297.22458
• Monoisotopic Mass: 296.1170667
• SMILES: c1(NC(=O)C(N)C(CC)C)c([nH]nc1C)C.Cl.Cl
• Canonical SMILES: CCC(C(C(=O)Nc1c(C)n[nH]c1C)N)C.Cl.Cl
• InChI: InChI=1S/C11H20N4O.2ClH/c1-5-6(2)9(12)11(16)13-10-7(3)14-15-8(10)4;;/h6,9H,5,12H2,1-4H3,(H,13,16)(H,14,15);2*1H
• InChIKey: JYDKULHZRCAZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methylpentanamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methylpentanamide dihydrochloride
• Synonyms: 2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methylpentanamide dihydrochloride

Database IDs

• MDL Number: MFCD22578725
• PubChem SID: 164299553
• PubChem CID: 71757308

CALCULATED PROPERTIES

• Acid pKa: 11.369708
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8069417
• LogD (pH = 7.4): -0.16599692
• Log P: 0.82276994
• Molar Refractivity: 65.7998 cm^3
• Polarizability: 24.4387 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.135

Product Information

• Purity: 95%