5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride

C18H6Cl3F8N3O — CID 175409938

About 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride

5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride (PubChem CID 175409938) has the molecular formula C18H6Cl3F8N3O and a molecular weight of 538.61 g/mol. Its IUPAC name is 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride.

Molecular Properties

• Compound Name: 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride
• PubChem CID: 175409938
• Molecular Formula: C18H6Cl3F8N3O
• Molecular Weight: 538.61 g/mol
• Exact Mass: 536.94
• IUPAC Name: 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride
• SMILES: O=C(Cl)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1F
• InChI: InChI=1S/C18H6Cl3F8N3O/c19-11-2-9(16(23,17(24,25)26)18(27,28)29)3-12(20)13(11)32-6-8(5-31-32)7-1-10(14(21)33)15(22)30-4-7/h1-6H
• InChIKey: GEMNDTKEAHAFKG-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride?

The IUPAC name of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride (CID 175409938) is 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride.

What is the SMILES notation for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride?

The canonical SMILES for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride is O=C(Cl)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1F.

What is the InChIKey of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride?

The InChIKey is GEMNDTKEAHAFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6Cl3F8N3O/c19-11-2-9(16(23,17(24,25)26)18(27,28)29)3-12(20)13(11)32-6-8(5-31-32)7-1-10(14(21)33)15(22)30-4-7/h1-6H.

What are the key properties of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride?

5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride has a molecular weight of 538.61 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-fluoropyridine-3-carbonyl chloride is sourced from PubChem (CID 175409938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).