2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C24H25N5O2S — CID 41236157

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41236157) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 41236157
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: Cc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)n3C3CC3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C24H25N5O2S/c1-15-4-6-16(7-5-15)19-13-20(21-3-2-12-31-21)29(27-19)22(30)14-32-24-26-25-23(17-8-9-17)28(24)18-10-11-18/h2-7,12,17-18,20H,8-11,13-14H2,1H3/t20-/m0/s1
• InChIKey: YVVSZNJKIAXOFS-FQEVSTJZSA-N
• XLogP: 4.86
• TPSA: 76.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41236157) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CSc3nnc(C4CC4)n3C3CC3)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is YVVSZNJKIAXOFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15-4-6-16(7-5-15)19-13-20(21-3-2-12-31-21)29(27-19)22(30)14-32-24-26-25-23(17-8-9-17)28(24)18-10-11-18/h2-7,12,17-18,20H,8-11,13-14H2,1H3/t20-/m0/s1.

What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 447.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41236157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).