9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

C20H12ClF16N3O2 — CID 3266318

About 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (PubChem CID 3266318) has the molecular formula C20H12ClF16N3O2 and a molecular weight of 665.76 g/mol. Its IUPAC name is 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

Molecular Properties

• Compound Name: 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
• PubChem CID: 3266318
• Molecular Formula: C20H12ClF16N3O2
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.04
• IUPAC Name: 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
• SMILES: Cc1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C20H12ClF16N3O2/c1-8-10(11(41)40(39(8)2)9-6-4-3-5-7-9)38-12(42)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(21,36)37/h3-7H,1-2H3,(H,38,42)
• InChIKey: MRFAXPYMHKMUSO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 56.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The IUPAC name of 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (CID 3266318) is 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

What is the SMILES notation for 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The canonical SMILES for 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is Cc1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

The InChIKey is MRFAXPYMHKMUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF16N3O2/c1-8-10(11(41)40(39(8)2)9-6-4-3-5-7-9)38-12(42)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(21,36)37/h3-7H,1-2H3,(H,38,42).

What are the key properties of 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?

9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide has a molecular weight of 665.76 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is sourced from PubChem (CID 3266318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).