3-amino-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide dihydrochloride

• ChemBase ID: 275049
• Molecular Formular: C10H20Cl2N4O
• Molecular Mass: 283.198
• Monoisotopic Mass: 282.10141664
• SMILES: n1[nH]c(c(c1)CCCNC(=O)CCN)C.Cl.Cl
• Canonical SMILES: NCCC(=O)NCCCc1cn[nH]c1C.Cl.Cl
• InChI: InChI=1S/C10H18N4O.2ClH/c1-8-9(7-13-14-8)3-2-6-12-10(15)4-5-11;;/h7H,2-6,11H2,1H3,(H,12,15)(H,13,14);2*1H
• InChIKey: MJMFQKXUGMNWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide dihydrochloride
• IUPAC Traditional name: 3-amino-N-[3-(3-methyl-2H-pyrazol-4-yl)propyl]propanamide dihydrochloride
• Synonyms: 3-amino-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide dihydrochloride

Database IDs

• MDL Number: MFCD18917284
• PubChem SID: 164330959
• PubChem CID: 54593499

CALCULATED PROPERTIES

• Acid pKa: 14.470567
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.4667947
• LogD (pH = 7.4): -2.2438405
• Log P: -0.53228104
• Molar Refractivity: 60.2274 cm^3
• Polarizability: 22.687738 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.767

Product Information

• Purity: 95%