N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

C16H12ClF8N3O — CID 19393775

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19393775) has the molecular formula C16H12ClF8N3O and a molecular weight of 449.73 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
• PubChem CID: 19393775
• Molecular Formula: C16H12ClF8N3O
• Molecular Weight: 449.73 g/mol
• Exact Mass: 449.05
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
• SMILES: Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H12ClF8N3O/c1-7-12(26-13(29)14(19,20)15(21,22)16(23,24)25)8(2)28(27-7)6-9-10(17)4-3-5-11(9)18/h3-5H,6H2,1-2H3,(H,26,29)
• InChIKey: YPQCYRWDETUMFJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.73
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19393775) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?

The InChIKey is YPQCYRWDETUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF8N3O/c1-7-12(26-13(29)14(19,20)15(21,22)16(23,24)25)8(2)28(27-7)6-9-10(17)4-3-5-11(9)18/h3-5H,6H2,1-2H3,(H,26,29).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 449.73 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19393775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).