methyl 4-(pyridin-3-yl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 292781
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: COC(=O)c1n[nH]cc1c1cccnc1
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cccnc1
• InChI: InChI=1S/C10H9N3O2/c1-15-10(14)9-8(6-12-13-9)7-3-2-4-11-5-7/h2-6H,1H3,(H,12,13)
• InChIKey: ZHPBENCPUQNIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(pyridin-3-yl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-(pyridin-3-yl)-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 4-(pyridin-3-yl)-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 117784-21-1
• PubChem SID: 180678312
• PubChem CID: 14171451

CALCULATED PROPERTIES

• Acid pKa: 10.38683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86390865
• LogD (pH = 7.4): 0.8954389
• Log P: 0.89631003
• Molar Refractivity: 54.378 cm^3
• Polarizability: 21.625595 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%