3-(5-chlorothiophen-2-yl)-1H-pyrazole

• ChemBase ID: 41198
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: c1(sc(cc1)Cl)c1[nH]ncc1
• Canonical SMILES: Clc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C7H5ClN2S/c8-7-2-1-6(11-7)5-3-4-9-10-5/h1-4H,(H,9,10)
• InChIKey: KOXDQMFQOLBKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chlorothiophen-2-yl)-1H-pyrazole; 5-(5-chlorothiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(5-chlorothiophen-2-yl)-1H-pyrazole; 3-(5-chlorothiophen-2-yl)-2H-pyrazole
• Synonyms: 3-(5-Chlorothien-2-yl)-1H-pyrazole; 5-(5-Chloro-2-thienyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD03791215; MFCD01569447
• PubChem SID: 162045961
• PubChem CID: 2735822

CALCULATED PROPERTIES

• Acid pKa: 12.969472
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3917737
• LogD (pH = 7.4): 2.3918428
• Log P: 2.391845
• Molar Refractivity: 45.6137 cm^3
• Polarizability: 18.664244 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 169 °C; 168-169°C

Safety Information

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

Product Information

• Purity: >95%