methyl 4-(1H-pyrazol-1-yl)benzoate

• ChemBase ID: 42845
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(nccc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C11H10N2O2/c1-15-11(14)9-3-5-10(6-4-9)13-8-2-7-12-13/h2-8H,1H3
• InChIKey: AGOPDJQWCXROJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-pyrazol-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(pyrazol-1-yl)benzoate
• Synonyms: Methyl 4-(1H-pyrazol-1-yl)benzoate; Methyl 4-(1H-pyrazol-1-yl)benzenecarboxylate

Database IDs

• MDL Number: MFCD01821225
• PubChem SID: 162047608
• PubChem CID: 972639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0624843
• LogD (pH = 7.4): 2.0625405
• Log P: 2.0625412
• Molar Refractivity: 56.445 cm^3
• Polarizability: 21.823034 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

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

Product Information

• Purity: >95%