ethyl 1-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 263999
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(c(n(nc1)c1cc(CN)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1cccc(c1)CN
• InChI: InChI=1S/C14H17N3O2/c1-3-19-14(18)13-9-16-17(10(13)2)12-6-4-5-11(7-12)8-15/h4-7,9H,3,8,15H2,1-2H3
• InChIKey: AKHZAZRRGHIWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(aminomethyl)phenyl]-5-methylpyrazole-4-carboxylate
• Synonyms: ethyl 1-[3-(aminomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD13196226
• PubChem SID: 164319909
• PubChem CID: 45792471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2433324
• LogD (pH = 7.4): -0.30494133
• Log P: 1.744679
• Molar Refractivity: 74.8167 cm^3
• Polarizability: 28.799604 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%