N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide

C24H16ClF4N3O2 — CID 19338284

About N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide (PubChem CID 19338284) has the molecular formula C24H16ClF4N3O2 and a molecular weight of 489.86 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
• PubChem CID: 19338284
• Molecular Formula: C24H16ClF4N3O2
• Molecular Weight: 489.86 g/mol
• Exact Mass: 489.09
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
• SMILES: O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1
• InChI: InChI=1S/C24H16ClF4N3O2/c25-17-3-1-2-15(8-17)11-32-12-18(10-30-32)31-24(33)16-6-4-14(5-7-16)13-34-23-21(28)19(26)9-20(27)22(23)29/h1-10,12H,11,13H2,(H,31,33)
• InChIKey: HPHDEXOFGCREED-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.86
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide (CID 19338284) is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide is O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1.

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

The InChIKey is HPHDEXOFGCREED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N3O2/c25-17-3-1-2-15(8-17)11-32-12-18(10-30-32)31-24(33)16-6-4-14(5-7-16)13-34-23-21(28)19(26)9-20(27)22(23)29/h1-10,12H,11,13H2,(H,31,33).

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

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide has a molecular weight of 489.86 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide is sourced from PubChem (CID 19338284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).