ethyl 5-amino-1-(naphthalen-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 253274
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c1(c(cnn1c1cc2c(cc1)cccc2)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H15N3O2/c1-2-21-16(20)14-10-18-19(15(14)17)13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,2,17H2,1H3
• InChIKey: HPIRZLWDYNSASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(naphthalen-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(naphthalen-2-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(2-naphthyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD01918174
• PubChem SID: 164309184
• PubChem CID: 722115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.319085
• LogD (pH = 7.4): 3.3191898
• Log P: 3.319191
• Molar Refractivity: 81.5975 cm^3
• Polarizability: 32.328365 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.23

Product Information

• Purity: 95%