propan-2-yl 2-[4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetate hydrochloride

• ChemBase ID: 246218
• Molecular Formular: C11H20ClN3O2
• Molecular Mass: 261.7484
• Monoisotopic Mass: 261.12440458
• SMILES: n1(nc(c(c1C)CN)C)CC(=O)OC(C)C.Cl
• Canonical SMILES: NCc1c(C)nn(c1C)CC(=O)OC(C)C.Cl
• InChI: InChI=1S/C11H19N3O2.ClH/c1-7(2)16-11(15)6-14-9(4)10(5-12)8(3)13-14;/h7H,5-6,12H2,1-4H3;1H
• InChIKey: OSLJSOQJSNFYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetate hydrochloride
• IUPAC Traditional name: isopropyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate hydrochloride
• Synonyms: propan-2-yl 2-[4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetate hydrochloride

Database IDs

• MDL Number: MFCD23144253
• PubChem SID: 164302128
• PubChem CID: 71757919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.670068
• LogD (pH = 7.4): -1.4156111
• Log P: 0.25506616
• Molar Refractivity: 73.1971 cm^3
• Polarizability: 24.008709 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.449

Product Information

• Purity: 95%