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

• ChemBase ID: 78520
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1c(cc([nH]1)c1cc2ccccc2cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H12N2O2/c1-19-15(18)14-9-13(16-17-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,16,17)
• InChIKey: YMLFDDSDTZENHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(naphthalen-2-yl)-1H-pyrazole-5-carboxylate; methyl 5-(naphthalen-2-yl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(naphthalen-2-yl)-2H-pyrazole-3-carboxylate; methyl 5-(naphthalen-2-yl)-1H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(naphthalen-2-yl)-1H-pyrazole-5-carboxylate; methyl 3-(2-naphthyl)-1H-pyrazole-5-carboxylate; 5-(Naphth-2-yl)-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 5-(naphth-2-yl)-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 164295-93-6
• MDL Number: MFCD06245485; MFCD13704664
• PubChem SID: 162043286
• PubChem CID: 2771808

CALCULATED PROPERTIES

• Acid pKa: 8.557266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2230816
• LogD (pH = 7.4): 3.1949694
• Log P: 3.2234604
• Molar Refractivity: 72.8626 cm^3
• Polarizability: 30.082075 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.621

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%

DETAILS

InterBioScreen - BB_SC-8314

Isomers (1:1)