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

• ChemBase ID: 274856
• Molecular Formular: C11H22Cl2N4O
• Molecular Mass: 297.22458
• Monoisotopic Mass: 296.1170667
• SMILES: n1[nH]cc(c1C)CCCNC(=O)C(CN)C.Cl.Cl
• Canonical SMILES: NCC(C(=O)NCCCc1c[nH]nc1C)C.Cl.Cl
• InChI: InChI=1S/C11H20N4O.2ClH/c1-8(6-12)11(16)13-5-3-4-10-7-14-15-9(10)2;;/h7-8H,3-6,12H2,1-2H3,(H,13,16)(H,14,15);2*1H
• InChIKey: DKDLYYQYOGDJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839001
• PubChem SID: 164330766
• PubChem CID: 54593401

CALCULATED PROPERTIES

• Acid pKa: 15.014237
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9961739
• LogD (pH = 7.4): -1.7847024
• Log P: -0.05748594
• Molar Refractivity: 64.2437 cm^3
• Polarizability: 24.524597 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.458

Product Information

• Purity: 95%