3-methyl-4-(thiophen-2-yl)-1H-pyrazole

• ChemBase ID: 43165
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1(c2sccc2)c(n[nH]c1)C
• Canonical SMILES: Cc1n[nH]cc1c1cccs1
• InChI: InChI=1S/C8H8N2S/c1-6-7(5-9-10-6)8-3-2-4-11-8/h2-5H,1H3,(H,9,10)
• InChIKey: VMKBIVWGYKYTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(thiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-4-(thiophen-2-yl)-1H-pyrazole
• Synonyms: 3-Methyl-4-thien-2-yl-1H-pyrazole; 3-Methyl-4-(2-thienyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD08443963
• PubChem SID: 162047928
• PubChem CID: 18526079

CALCULATED PROPERTIES

• Acid pKa: 14.531651
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8325636
• LogD (pH = 7.4): 1.8331656
• Log P: 1.8331734
• Molar Refractivity: 46.363 cm^3
• Polarizability: 18.512093 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

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

Product Information

• Purity: >95%