1-[3,5-bis(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-chloroethan-1-one

• ChemBase ID: 238303
• Molecular Formular: C13H11ClN2OS2
• Molecular Mass: 310.82224
• Monoisotopic Mass: 310.00013266
• SMILES: N1(N=C(CC1c1sccc1)c1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1cccs1)c1cccs1
• InChI: InChI=1S/C13H11ClN2OS2/c14-8-13(17)16-10(12-4-2-6-19-12)7-9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2
• InChIKey: OBXJAFXYJIYLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(thiophen-2-yl)-4,5-dihydropyrazol-1-yl]-2-chloroethanone
• Synonyms: 1-(chloroacetyl)-3,5-dithien-2-yl-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD03685634
• PubChem SID: 164294213
• PubChem CID: 3431427

CALCULATED PROPERTIES

• Acid pKa: 17.91434
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2634695
• LogD (pH = 7.4): 3.26347
• Log P: 3.26347
• Molar Refractivity: 77.2366 cm^3
• Polarizability: 29.547886 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%