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

• ChemBase ID: 42076
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: c1(c2[nH]ncc2)c(ccs1)Cl
• Canonical SMILES: Clc1ccsc1c1ccn[nH]1
• InChI: InChI=1S/C7H5ClN2S/c8-5-2-4-11-7(5)6-1-3-9-10-6/h1-4H,(H,9,10)
• InChIKey: HWXAHRPTUBINPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00793877
• PubChem SID: 162046839
• PubChem CID: 1484051

CALCULATED PROPERTIES

• Acid pKa: 12.795245
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2257962
• LogD (pH = 7.4): 2.2258465
• Log P: 2.225849
• Molar Refractivity: 46.4538 cm^3
• Polarizability: 18.631353 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%