5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C24H23FN6O2S2 — CID 135938324

About 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135938324) has the molecular formula C24H23FN6O2S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• PubChem CID: 135938324
• Molecular Formula: C24H23FN6O2S2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.13
• IUPAC Name: 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• SMILES: CC(C)(C)c1cc(=O)[nH]c2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)n12
• InChI: InChI=1S/C24H23FN6O2S2/c1-24(2,3)19-12-20(32)26-22-27-28-23(30(19)22)35-13-21(33)31-17(14-6-8-15(25)9-7-14)11-16(29-31)18-5-4-10-34-18/h4-10,12,17H,11,13H2,1-3H3,(H,26,27,32)
• InChIKey: ORHXMVBIESIVGQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The IUPAC name of 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135938324) is 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

What is the SMILES notation for 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The canonical SMILES for 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CC(C)(C)c1cc(=O)[nH]c2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)n12.

What is the InChIKey of 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The InChIKey is ORHXMVBIESIVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S2/c1-24(2,3)19-12-20(32)26-22-27-28-23(30(19)22)35-13-21(33)31-17(14-6-8-15(25)9-7-14)11-16(29-31)18-5-4-10-34-18/h4-10,12,17H,11,13H2,1-3H3,(H,26,27,32).

What are the key properties of 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 510.62 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135938324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).