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

• ChemBase ID: 246113
• Molecular Formular: C10H18ClN3O2
• Molecular Mass: 247.72182
• Monoisotopic Mass: 247.10875451
• SMILES: n1(nc(c(c1C)CN)C)CC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)Cn1nc(c(c1C)CN)C.Cl
• InChI: InChI=1S/C10H17N3O2.ClH/c1-4-15-10(14)6-13-8(3)9(5-11)7(2)12-13;/h4-6,11H2,1-3H3;1H
• InChIKey: YKYGYNPESTWWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144221
• PubChem SID: 164302023
• PubChem CID: 71757883

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.086643
• LogD (pH = 7.4): -1.8321862
• Log P: -0.16150887
• Molar Refractivity: 68.7783 cm^3
• Polarizability: 22.173317 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%