N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide

C14H9ClF6N4O — CID 91396607

About N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide

N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 91396607) has the molecular formula C14H9ClF6N4O and a molecular weight of 398.69 g/mol. Its IUPAC name is N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
• PubChem CID: 91396607
• Molecular Formula: C14H9ClF6N4O
• Molecular Weight: 398.69 g/mol
• Exact Mass: 398.04
• IUPAC Name: N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
• SMILES: [C-]#[N+]c1cc(Cl)c(NC(=O)C2(C)CC(C(F)(F)F)N=N2)cc1C(F)(F)F
• InChI: InChI=1S/C14H9ClF6N4O/c1-12(5-10(24-25-12)14(19,20)21)11(26)23-9-3-6(13(16,17)18)8(22-2)4-7(9)15/h3-4,10H,5H2,1H3,(H,23,26)
• InChIKey: CQRGLUIWVWSZHV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 58.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.69
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?

The IUPAC name of N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide (CID 91396607) is N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide.

What is the SMILES notation for N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?

The canonical SMILES for N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide is [C-]#[N+]c1cc(Cl)c(NC(=O)C2(C)CC(C(F)(F)F)N=N2)cc1C(F)(F)F.

What is the InChIKey of N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?

The InChIKey is CQRGLUIWVWSZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF6N4O/c1-12(5-10(24-25-12)14(19,20)21)11(26)23-9-3-6(13(16,17)18)8(22-2)4-7(9)15/h3-4,10H,5H2,1H3,(H,23,26).

What are the key properties of N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?

N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 398.69 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-isocyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 91396607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).