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

• ChemBase ID: 272906
• Molecular Formular: C9H18Cl2N4O
• Molecular Mass: 269.17142
• Monoisotopic Mass: 268.08576658
• SMILES: c1(NC(=O)C(CN)C)c([nH]nc1C)C.Cl.Cl
• Canonical SMILES: NCC(C(=O)Nc1c(C)n[nH]c1C)C.Cl.Cl
• InChI: InChI=1S/C9H16N4O.2ClH/c1-5(4-10)9(14)11-8-6(2)12-13-7(8)3;;/h5H,4,10H2,1-3H3,(H,11,14)(H,12,13);2*1H
• InChIKey: MOFQEQVJONAYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483211
• PubChem SID: 164328816
• PubChem CID: 54592690

CALCULATED PROPERTIES

• Log P: -0.29805917
• Molar Refractivity: 56.9832 cm^3
• Polarizability: 20.764643 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.737515
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2364552
• LogD (pH = 7.4): -2.0248542

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.976

Product Information

• Purity: 95%