3-[(E)-2-phenylethenyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 37023
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: [nH]1cc(c(n1)/C=C/c1ccccc1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1/C=C/c1ccccc1
• InChI: InChI=1S/C12H10N2O/c15-9-11-8-13-14-12(11)7-6-10-4-2-1-3-5-10/h1-9H,(H,13,14)/b7-6+
• InChIKey: KUFBNMYIOSTKQE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-phenylethenyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-[(E)-2-phenylethenyl]-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-[(E)-2-Phenylvinyl]-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD12028069
• PubChem SID: 161000330
• PubChem CID: 25220438

CALCULATED PROPERTIES

• Acid pKa: 12.735394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5633795
• LogD (pH = 7.4): 2.5634315
• Log P: 2.5634344
• Molar Refractivity: 61.3371 cm^3
• Polarizability: 22.222929 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false