1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 35524
• Molecular Formular: C14H10N2OS
• Molecular Mass: 254.307
• Monoisotopic Mass: 254.05138395
• SMILES: n1c(c(cn1c1ccccc1)C=O)c1sccc1
• Canonical SMILES: O=Cc1cn(nc1c1cccs1)c1ccccc1
• InChI: InChI=1S/C14H10N2OS/c17-10-11-9-16(12-5-2-1-3-6-12)15-14(11)13-7-4-8-18-13/h1-10H
• InChIKey: HVDFEBGVPKLCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-phenyl-3-(thiophen-2-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-Phenyl-3-(2-thienyl)-1H-pyrazole-4-carbaldehyde; 1-Phenyl-3-thiophen-2-yl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 210825-11-9
• MDL Number: MFCD01829483
• PubChem SID: 160998831
• PubChem CID: 620226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5817878
• LogD (pH = 7.4): 3.5817904
• Log P: 3.5817904
• Molar Refractivity: 72.6578 cm^3
• Polarizability: 28.9458 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 4.15

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%