1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H15N5O3S2 — CID 40789919

About 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 40789919) has the molecular formula C19H15N5O3S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 40789919
• Molecular Formula: C19H15N5O3S2
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.06
• IUPAC Name: 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1n[nH]c(-c2cccs2)n1)N1N=C(c2ccco2)C[C@@H]1c1ccco1
• InChI: InChI=1S/C19H15N5O3S2/c25-17(11-29-19-20-18(21-22-19)16-6-3-9-28-16)24-13(15-5-2-8-27-15)10-12(23-24)14-4-1-7-26-14/h1-9,13H,10-11H2,(H,20,21,22)/t13-/m1/s1
• InChIKey: ANKHVBGRJHIFFK-CYBMUJFWSA-N
• XLogP: 4.19
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 40789919) is 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)N1N=C(c2ccco2)C[C@@H]1c1ccco1.

What is the InChIKey of 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is ANKHVBGRJHIFFK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H15N5O3S2/c25-17(11-29-19-20-18(21-22-19)16-6-3-9-28-16)24-13(15-5-2-8-27-15)10-12(23-24)14-4-1-7-26-14/h1-9,13H,10-11H2,(H,20,21,22)/t13-/m1/s1.

What are the key properties of 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 425.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 40789919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).