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

C24H16ClF4N3O3 — CID 19408580

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide (PubChem CID 19408580) has the molecular formula C24H16ClF4N3O3 and a molecular weight of 505.86 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
• PubChem CID: 19408580
• Molecular Formula: C24H16ClF4N3O3
• Molecular Weight: 505.86 g/mol
• Exact Mass: 505.08
• IUPAC Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
• SMILES: O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1
• InChI: InChI=1S/C24H16ClF4N3O3/c25-16-2-1-3-18(8-16)35-13-32-11-17(10-30-32)31-24(33)15-6-4-14(5-7-15)12-34-23-21(28)19(26)9-20(27)22(23)29/h1-11H,12-13H2,(H,31,33)
• InChIKey: VMXFCZHQBSODFQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.86
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide (CID 19408580) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide is O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1.

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

The InChIKey is VMXFCZHQBSODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N3O3/c25-16-2-1-3-18(8-16)35-13-32-11-17(10-30-32)31-24(33)15-6-4-14(5-7-15)12-34-23-21(28)19(26)9-20(27)22(23)29/h1-11H,12-13H2,(H,31,33).

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide has a molecular weight of 505.86 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide is sourced from PubChem (CID 19408580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).