N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide

C23H28F6N4O2 — CID 45111720

About N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide (PubChem CID 45111720) has the molecular formula C23H28F6N4O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide.

Molecular Properties

• Compound Name: N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
• PubChem CID: 45111720
• Molecular Formula: C23H28F6N4O2
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
• SMILES: CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2O/N=C(\C)C(F)(F)F)cc(C(C)(C)C)n1C
• InChI: InChI=1S/C23H28F6N4O2/c1-7-8-11-33-19(13-18(32(33)6)21(3,4)5)30-20(34)16-12-15(23(27,28)29)9-10-17(16)35-31-14(2)22(24,25)26/h9-10,12-13H,7-8,11H2,1-6H3/b30-19-,31-14+
• InChIKey: QSHKMOBEWQMOCQ-XXJFHKQUSA-N
• XLogP: 6.00
• TPSA: 60.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide?

The IUPAC name of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide (CID 45111720) is N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide.

What is the SMILES notation for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide?

The canonical SMILES for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide is CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2O/N=C(\C)C(F)(F)F)cc(C(C)(C)C)n1C.

What is the InChIKey of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide?

The InChIKey is QSHKMOBEWQMOCQ-XXJFHKQUSA-N. The full InChI is InChI=1S/C23H28F6N4O2/c1-7-8-11-33-19(13-18(32(33)6)21(3,4)5)30-20(34)16-12-15(23(27,28)29)9-10-17(16)35-31-14(2)22(24,25)26/h9-10,12-13H,7-8,11H2,1-6H3/b30-19-,31-14+.

What are the key properties of N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide?

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide has a molecular weight of 506.49 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide is sourced from PubChem (CID 45111720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).