4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide

C20H14F7N3O3 — CID 19286865

About 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide

4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286865) has the molecular formula C20H14F7N3O3 and a molecular weight of 477.34 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
• PubChem CID: 19286865
• Molecular Formula: C20H14F7N3O3
• Molecular Weight: 477.34 g/mol
• Exact Mass: 477.09
• IUPAC Name: 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
• SMILES: CCOc1cc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)ccc1OC(F)F
• InChI: InChI=1S/C20H14F7N3O3/c1-2-32-12-7-9(3-4-11(12)33-20(26)27)19(31)28-13-5-6-30(29-13)8-10-14(21)16(23)18(25)17(24)15(10)22/h3-7,20H,2,8H2,1H3,(H,28,29,31)
• InChIKey: UTNQJKJHVQAKGR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.34
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286865) is 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is CCOc1cc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)ccc1OC(F)F.

What is the InChIKey of 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?

The InChIKey is UTNQJKJHVQAKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F7N3O3/c1-2-32-12-7-9(3-4-11(12)33-20(26)27)19(31)28-13-5-6-30(29-13)8-10-14(21)16(23)18(25)17(24)15(10)22/h3-7,20H,2,8H2,1H3,(H,28,29,31).

What are the key properties of 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide?

4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 477.34 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-3-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).