methyl 1-(2-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 54658
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: n1(nc(cc1C)C(=O)OC)c1c(C#N)cccc1
• Canonical SMILES: COC(=O)c1nn(c(c1)C)c1ccccc1C#N
• InChI: InChI=1S/C13H11N3O2/c1-9-7-11(13(17)18-2)15-16(9)12-6-4-3-5-10(12)8-14/h3-7H,1-2H3
• InChIKey: RPOXIVIAXSBXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1-(2-cyanophenyl)-5-methylpyrazole-3-carboxylate
• Synonyms: Methyl 1-(2-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylate; 1-(2-Cyanophenyl-3-(methoxycarbonyl)-5-methyl-1H-pyrazole; 2-[3-(Methoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]benzonitrile; Methyl 1-(2-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylate 95+%

Database IDs

• MDL Number: MFCD18651786
• PubChem SID: 162059421
• PubChem CID: 53396423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3040488
• LogD (pH = 7.4): 2.304049
• Log P: 2.304049
• Molar Refractivity: 66.9443 cm^3
• Polarizability: 25.438984 Å^3
• Polar Surface Area: 67.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%