1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide

C17H9Cl4F3N4O — CID 87686488

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide (PubChem CID 87686488) has the molecular formula C17H9Cl4F3N4O and a molecular weight of 484.09 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide
• PubChem CID: 87686488
• Molecular Formula: C17H9Cl4F3N4O
• Molecular Weight: 484.09 g/mol
• Exact Mass: 481.95
• IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide
• SMILES: O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C17H9Cl4F3N4O/c18-9-5-10(19)14(11(20)6-9)26-27-16(29)13-2-1-3-28(13)15-12(21)4-8(7-25-15)17(22,23)24/h1-7,26H,(H,27,29)
• InChIKey: KJORXMMGIGGJCD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.09
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide?

The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide (CID 87686488) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide.

What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide?

The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide is O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide?

The InChIKey is KJORXMMGIGGJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl4F3N4O/c18-9-5-10(19)14(11(20)6-9)26-27-16(29)13-2-1-3-28(13)15-12(21)4-8(7-25-15)17(22,23)24/h1-7,26H,(H,27,29).

What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide?

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide has a molecular weight of 484.09 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide is sourced from PubChem (CID 87686488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).