methyl 3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 118730
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C11H10N2O3/c1-16-11(15)10-6-9(12-13-10)7-2-4-8(14)5-3-7/h2-6,14H,1H3,(H,12,13)
• InChIKey: VUJXOFPMZYYNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD09143218
• PubChem SID: 162098517
• PubChem CID: 16294756

CALCULATED PROPERTIES

• Acid pKa: 8.566823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9300452
• LogD (pH = 7.4): 1.9022976
• Log P: 1.9304183
• Molar Refractivity: 58.3933 cm^3
• Polarizability: 23.115925 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.054

Product Information

• Purity: 95+%