4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide

C₁₂H₁₆ClF₃N₄O — CID 40609521

About 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 40609521) has the molecular formula C₁₂H₁₆ClF₃N₄O and a molecular weight of 324.73 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide
• PubChem CID: 40609521
• Molecular Formula: C₁₂H₁₆ClF₃N₄O
• Molecular Weight: 324.73 g/mol
• Exact Mass: 324.10
• IUPAC Name: 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide
• SMILES: C/C(CC(C)C)=N\NC(=O)c1nn(C)c(C(F)(F)F)c1Cl
• InChI: InChI=1S/C12H16ClF3N4O/c1-6(2)5-7(3)17-18-11(21)9-8(13)10(12(14,15)16)20(4)19-9/h6H,5H2,1-4H3,(H,18,21)/b17-7+
• InChIKey: LWUIPCHJYHMVJW-REZTVBANSA-N
• XLogP: 3.24
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.73
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 40609521) is 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide is C/C(CC(C)C)=N\NC(=O)c1nn(C)c(C(F)(F)F)c1Cl.

What is the InChIKey of 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide?

The InChIKey is LWUIPCHJYHMVJW-REZTVBANSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-6(2)5-7(3)17-18-11(21)9-8(13)10(12(14,15)16)20(4)19-9/h6H,5H2,1-4H3,(H,18,21)/b17-7+.

What are the key properties of 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide?

4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 324.73 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 40609521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 40609521 — identifiers, structure, computed properties (public domain)

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