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

C24H15Cl2F4N3O2 — CID 19407304

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

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide (PubChem CID 19407304) has the molecular formula C24H15Cl2F4N3O2 and a molecular weight of 524.30 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
• PubChem CID: 19407304
• Molecular Formula: C24H15Cl2F4N3O2
• Molecular Weight: 524.30 g/mol
• Exact Mass: 523.05
• IUPAC Name: N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1
• InChI: InChI=1S/C24H15Cl2F4N3O2/c25-16-7-3-13(4-8-16)10-33-11-17(26)23(32-33)31-24(34)15-5-1-14(2-6-15)12-35-22-20(29)18(27)9-19(28)21(22)30/h1-9,11H,10,12H2,(H,31,32,34)
• InChIKey: IRTYEWVHPJZFPY-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.30
LogP ≤ 5	6.63
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-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide?

The IUPAC name of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide (CID 19407304) is N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1.

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

The InChIKey is IRTYEWVHPJZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F4N3O2/c25-16-7-3-13(4-8-16)10-33-11-17(26)23(32-33)31-24(34)15-5-1-14(2-6-15)12-35-22-20(29)18(27)9-19(28)21(22)30/h1-9,11H,10,12H2,(H,31,32,34).

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

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide has a molecular weight of 524.30 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide is sourced from PubChem (CID 19407304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).