5-(thiophen-3-yl)-1H-pyrazole

• ChemBase ID: 41963
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: c1sccc1c1[nH]ncc1
• Canonical SMILES: s1ccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C7H6N2S/c1-3-8-9-7(1)6-2-4-10-5-6/h1-5H,(H,8,9)
• InChIKey: UOAGMESLUAMTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-yl)-1H-pyrazole; 3-(thiophen-3-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(thiophen-3-yl)-2H-pyrazole; 3-(thiophen-3-yl)-1H-pyrazole
• Synonyms: 5-(3-Thienyl)-1H-pyrazole; 3-(3-thienyl)-1H-pyrazole; 3-(thiophen-3-yl)-1H-pyrazole

Database IDs

• CAS Number: 19933-25-6
• MDL Number: MFCD04035695; MFCD00121014
• PubChem SID: 162046726
• PubChem CID: 729699

CALCULATED PROPERTIES

• Acid pKa: 14.693983
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0908284
• LogD (pH = 7.4): 2.090946
• Log P: 2.0909474
• Molar Refractivity: 41.6154 cm^3
• Polarizability: 16.745699 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 112 - 114 °C; 112-114°C
• Hydrophobicity(logP): 2.042

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%