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

• ChemBase ID: 270470
• Molecular Formular: C9H18Cl2N4O
• Molecular Mass: 269.17142
• Monoisotopic Mass: 268.08576658
• SMILES: C(=O)(Nc1n[nH]cc1)C(CC(C)C)N.Cl.Cl
• Canonical SMILES: NC(C(=O)Nc1cc[nH]n1)CC(C)C.Cl.Cl
• InChI: InChI=1S/C9H16N4O.2ClH/c1-6(2)5-7(10)9(14)12-8-3-4-11-13-8;;/h3-4,6-7H,5,10H2,1-2H3,(H2,11,12,13,14);2*1H
• InChIKey: PKTFUFJLXWYOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480398
• PubChem SID: 164326380
• PubChem CID: 50988288

CALCULATED PROPERTIES

• Acid pKa: 11.361269
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5732812
• LogD (pH = 7.4): 0.08624624
• Log P: 1.0083423
• Molar Refractivity: 56.4491 cm^3
• Polarizability: 20.920143 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%