1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone

C20H14F3N5O3S — CID 55515923

About 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone (PubChem CID 55515923) has the molecular formula C20H14F3N5O3S and a molecular weight of 461.43 g/mol. Its IUPAC name is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
• PubChem CID: 55515923
• Molecular Formula: C20H14F3N5O3S
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.08
• IUPAC Name: 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc2ccc(C(F)(F)F)cn12)N1N=C(c2ccco2)CC1c1ccco1
• InChI: InChI=1S/C20H14F3N5O3S/c21-20(22,23)12-5-6-17-24-25-19(27(17)10-12)32-11-18(29)28-14(16-4-2-8-31-16)9-13(26-28)15-3-1-7-30-15/h1-8,10,14H,9,11H2
• InChIKey: ZOYPLPZGYBQMTP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 89.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone (CID 55515923) is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone is O=C(CSc1nnc2ccc(C(F)(F)F)cn12)N1N=C(c2ccco2)CC1c1ccco1.

What is the InChIKey of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone?

The InChIKey is ZOYPLPZGYBQMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3S/c21-20(22,23)12-5-6-17-24-25-19(27(17)10-12)32-11-18(29)28-14(16-4-2-8-31-16)9-13(26-28)15-3-1-7-30-15/h1-8,10,14H,9,11H2.

What are the key properties of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone?

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone has a molecular weight of 461.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 55515923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).