3-amino-2-methyl-N-(1H-pyrazol-4-yl)propanamide dihydrochloride

• ChemBase ID: 273403
• Molecular Formular: C7H14Cl2N4O
• Molecular Mass: 241.11826
• Monoisotopic Mass: 240.05446645
• SMILES: C(=O)(Nc1c[nH]nc1)C(CN)C.Cl.Cl
• Canonical SMILES: NCC(C(=O)Nc1c[nH]nc1)C.Cl.Cl
• InChI: InChI=1S/C7H12N4O.2ClH/c1-5(2-8)7(12)11-6-3-9-10-4-6;;/h3-5H,2,8H2,1H3,(H,9,10)(H,11,12);2*1H
• InChIKey: QFNRAYWJMSQIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methyl-N-(1H-pyrazol-4-yl)propanamide dihydrochloride
• IUPAC Traditional name: 3-amino-2-methyl-N-(1H-pyrazol-4-yl)propanamide dihydrochloride
• Synonyms: 3-amino-2-methyl-N-(1H-pyrazol-4-yl)propanamide dihydrochloride

Database IDs

• MDL Number: MFCD18483333
• PubChem SID: 164329313
• PubChem CID: 54592829

CALCULATED PROPERTIES

• Acid pKa: 11.745129
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.5663939
• LogD (pH = 7.4): -2.3557746
• Log P: -0.62899065
• Molar Refractivity: 47.242 cm^3
• Polarizability: 17.250343 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%