3-({[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}(ethyl)amino)propanoic acid hydrochloride

• ChemBase ID: 277158
• Molecular Formular: C12H21ClN4O3
• Molecular Mass: 304.77314
• Monoisotopic Mass: 304.13021823
• SMILES: c1(c([nH]nc1C)C)NC(=O)CN(CCC(=O)O)CC.Cl
• Canonical SMILES: CCN(CC(=O)Nc1c(C)n[nH]c1C)CCC(=O)O.Cl
• InChI: InChI=1S/C12H20N4O3.ClH/c1-4-16(6-5-11(18)19)7-10(17)13-12-8(2)14-15-9(12)3;/h4-7H2,1-3H3,(H,13,17)(H,14,15)(H,18,19);1H
• InChIKey: YTNMSEQANXTEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}(ethyl)amino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}(ethyl)amino)propanoic acid hydrochloride
• Synonyms: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}(ethyl)amino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD19982361
• PubChem SID: 164333068
• PubChem CID: 53531887

CALCULATED PROPERTIES

• Acid pKa: 2.3222692
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9098067
• LogD (pH = 7.4): -3.0638382
• Log P: -2.9131303
• Molar Refractivity: 73.3112 cm^3
• Polarizability: 26.85945 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.418

Product Information

• Purity: 95%