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

• ChemBase ID: 247218
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c1(n[nH]c(c1)c1c(C#N)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1ccccc1C#N
• InChI: InChI=1S/C12H9N3O2/c1-17-12(16)11-6-10(14-15-11)9-5-3-2-4-8(9)7-13/h2-6H,1H3,(H,14,15)
• InChIKey: KIHGIEBTMSZERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303128
• PubChem CID: 68704705

CALCULATED PROPERTIES

• Acid pKa: 9.087193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.88997
• LogD (pH = 7.4): 1.8814636
• Log P: 1.8900797
• Molar Refractivity: 62.134 cm^3
• Polarizability: 24.345575 Å^3
• Polar Surface Area: 78.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%