1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone

C23H17ClN4O4S — CID 46933378

About 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 46933378) has the molecular formula C23H17ClN4O4S and a molecular weight of 480.93 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone
• PubChem CID: 46933378
• Molecular Formula: C23H17ClN4O4S
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.07
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1N=C(c2ccco2)CC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H17ClN4O4S/c24-14-4-5-15-16(9-14)26-23(25-15)33-11-22(29)28-18(10-17(27-28)19-2-1-7-30-19)13-3-6-20-21(8-13)32-12-31-20/h1-9,18H,10-12H2,(H,25,26)
• InChIKey: MBGHYIKQFATZQG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 46933378) is 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone is O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1N=C(c2ccco2)CC1c1ccc2c(c1)OCO2.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The InChIKey is MBGHYIKQFATZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4S/c24-14-4-5-15-16(9-14)26-23(25-15)33-11-22(29)28-18(10-17(27-28)19-2-1-7-30-19)13-3-6-20-21(8-13)32-12-31-20/h1-9,18H,10-12H2,(H,25,26).

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone?

1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 480.93 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 46933378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).