3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-2-(ethylamino)propanoic acid hydrochloride

• ChemBase ID: 279156
• Molecular Formular: C12H22ClN3O2
• Molecular Mass: 275.77498
• Monoisotopic Mass: 275.14005464
• SMILES: n1(nc(c(c1C)CC)C)CC(C(=O)O)NCC.Cl
• Canonical SMILES: CCNC(C(=O)O)Cn1nc(c(c1C)CC)C.Cl
• InChI: InChI=1S/C12H21N3O2.ClH/c1-5-10-8(3)14-15(9(10)4)7-11(12(16)17)13-6-2;/h11,13H,5-7H2,1-4H3,(H,16,17);1H
• InChIKey: IYFGYMVYDLUBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-2-(ethylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-(ethylamino)propanoic acid hydrochloride
• Synonyms: 3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-2-(ethylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD20233608
• PubChem SID: 164335066
• PubChem CID: 54595166

CALCULATED PROPERTIES

• Acid pKa: 1.5919601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1019453
• LogD (pH = 7.4): -1.1003668
• Log P: -1.099445
• Molar Refractivity: 77.6477 cm^3
• Polarizability: 25.524197 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.252

Product Information

• Purity: 95%