methyl 3-phenyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 40682
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-15-11(14)10-7-9(12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
• InChIKey: ROXAFVODFXYSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-phenyl-1H-pyrazole-5-carboxylate; methyl 5-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-phenyl-2H-pyrazole-3-carboxylate; methyl 5-phenyl-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 3-phenyl-1H-pyrazole-5-carboxylate; 3-(Methoxycarbonyl)-5-phenyl-1H-pyrazole, [3-(Methoxycarbonyl)-1H-pyrazol-5-yl]benzene; Methyl 5-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 856061-37-5; 56426-35-8
• MDL Number: MFCD00208415; MFCD00781977
• PubChem SID: 162045445
• PubChem CID: 644585

CALCULATED PROPERTIES

• Acid pKa: 8.573321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.233618
• LogD (pH = 7.4): 2.206493
• Log P: 2.2339835
• Molar Refractivity: 56.4124 cm^3
• Polarizability: 22.516342 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C
• Partition Coefficient: 2.362
• Hydrophobicity(logP): 2.716

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%