methyl 4-phenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 292786
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: COC(=O)c1n[nH]cc1c1ccccc1
• Canonical SMILES: COC(=O)c1n[nH]cc1c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-15-11(14)10-9(7-12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
• InChIKey: VVOAFSOUPLXGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-phenyl-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 4-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 5932-28-5
• PubChem SID: 180678317
• PubChem CID: 15584544

CALCULATED PROPERTIES

• Acid pKa: 10.742814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1139798
• LogD (pH = 7.4): 2.1137867
• Log P: 2.1139824
• Molar Refractivity: 56.5349 cm^3
• Polarizability: 22.522911 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%