[3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate

C24H34FN5OS — CID 176949673

About [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate

[3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate (PubChem CID 176949673) has the molecular formula C24H34FN5OS and a molecular weight of 459.64 g/mol. Its IUPAC name is [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate.

Molecular Properties

• Compound Name: [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate
• PubChem CID: 176949673
• Molecular Formula: C24H34FN5OS
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.25
• IUPAC Name: [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate
• SMILES: C/C=N\N=C(\OC1CCC(c2cc(Nc3ccc(SC)c(CC)c3F)n[nH]2)C1)C(C)CC
• InChI: InChI=1S/C24H34FN5OS/c1-6-15(4)24(30-26-8-3)31-17-10-9-16(13-17)20-14-22(29-28-20)27-19-11-12-21(32-5)18(7-2)23(19)25/h8,11-12,14-17H,6-7,9-10,13H2,1-5H3,(H2,27,28,29)/b26-8-,30-24+
• InChIKey: HDONODVTBOMVIC-HOWPCWBWSA-N
• XLogP: 6.68
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate?

The IUPAC name of [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate (CID 176949673) is [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate.

What is the SMILES notation for [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate?

The canonical SMILES for [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate is C/C=N\N=C(\OC1CCC(c2cc(Nc3ccc(SC)c(CC)c3F)n[nH]2)C1)C(C)CC.

What is the InChIKey of [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate?

The InChIKey is HDONODVTBOMVIC-HOWPCWBWSA-N. The full InChI is InChI=1S/C24H34FN5OS/c1-6-15(4)24(30-26-8-3)31-17-10-9-16(13-17)20-14-22(29-28-20)27-19-11-12-21(32-5)18(7-2)23(19)25/h8,11-12,14-17H,6-7,9-10,13H2,1-5H3,(H2,27,28,29)/b26-8-,30-24+.

What are the key properties of [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate?

[3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate has a molecular weight of 459.64 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(3-ethyl-2-fluoro-4-methylsulfanylanilino)-1H-pyrazol-5-yl]cyclopentyl] (NZ,1E)-N-ethylidene-2-methylbutanehydrazonate is sourced from PubChem (CID 176949673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).