methyl 3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 123843
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(cc(n[nH]1)c1c2c(ccc1OC)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C16H14N2O3/c1-20-14-8-7-10-5-3-4-6-11(10)15(14)12-9-13(18-17-12)16(19)21-2/h3-9H,1-2H3,(H,17,18)
• InChIKey: NBFRWOJSRHRMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(2-methoxynaphthalen-1-yl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxylate

Database IDs

• PubChem SID: 162218196
• PubChem CID: 45495400

CALCULATED PROPERTIES

• Acid pKa: 8.266021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0650606
• LogD (pH = 7.4): 3.011801
• Log P: 3.065789
• Molar Refractivity: 79.3258 cm^3
• Polarizability: 32.569866 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true