2-chloro-1-[(7Z)-3-(thiophen-2-yl)-7-(thiophen-2-ylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one

• ChemBase ID: 229333
• Molecular Formular: C18H17ClN2OS2
• Molecular Mass: 376.92338
• Monoisotopic Mass: 376.04708285
• SMILES: N1(N=C2C(C1c1sccc1)CCC/C/2=C/c1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C2C(C1c1cccs1)CCC/C/2=C/c1cccs1
• InChI: InChI=1S/C18H17ClN2OS2/c19-11-16(22)21-18(15-7-3-9-24-15)14-6-1-4-12(17(14)20-21)10-13-5-2-8-23-13/h2-3,5,7-10,14,18H,1,4,6,11H2/b12-10-
• InChIKey: CHKHGJBMVRVZGK-BENRWUELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(7Z)-3-(thiophen-2-yl)-7-(thiophen-2-ylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[(7Z)-3-(thiophen-2-yl)-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• Synonyms: 2-Chloro-1-(3-thiophen-2-yl-7-thiophen-2-ylmethylene-3,3a,4,5,6,7-hexahydro-indazol-2-yl)-ethanone

Database IDs

• MDL Number: MFCD03152394
• PubChem SID: 164285243
• PubChem CID: 5943054

CALCULATED PROPERTIES

• Acid pKa: 17.914791
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1176577
• LogD (pH = 7.4): 5.1176677
• Log P: 5.117668
• Molar Refractivity: 99.1172 cm^3
• Polarizability: 37.81099 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 94 - 99°C
• Hydrophobicity(logP): 4.423

Product Information

• Purity: 95%