3-[4-(1H-pyrazol-1-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 43171
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: n1(nccc1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C12H10N2O2/c15-12(16)7-4-10-2-5-11(6-3-10)14-9-1-8-13-14/h1-9H,(H,15,16)/b7-4+
• InChIKey: ATCGQJDBESLWCP-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-pyrazol-1-yl)phenyl]prop-2-enoic acid; (2E)-3-[4-(1H-pyrazol-1-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(pyrazol-1-yl)phenyl]prop-2-enoic acid; (2E)-3-[4-(pyrazol-1-yl)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(1H-Pyrazol-1-yl)phenyl]acrylic acid

Database IDs

• CAS Number: 1006441-28-6
• MDL Number: MFCD06205764
• PubChem SID: 162047934
• PubChem CID: 21526095

CALCULATED PROPERTIES

• Acid pKa: 4.0075893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7152315
• LogD (pH = 7.4): -0.9354017
• Log P: 2.2219048
• Molar Refractivity: 61.4216 cm^3
• Polarizability: 23.26575 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 °C; 233-235°C

Safety Information

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

Product Information

• Purity: >95%