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

C25H18ClF4N3O2 — CID 19284030

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

N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide (PubChem CID 19284030) has the molecular formula C25H18ClF4N3O2 and a molecular weight of 503.88 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
• PubChem CID: 19284030
• Molecular Formula: C25H18ClF4N3O2
• Molecular Weight: 503.88 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)nn1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H18ClF4N3O2/c1-14-10-21(32-33(14)12-15-4-8-18(26)9-5-15)31-25(34)17-6-2-16(3-7-17)13-35-24-22(29)19(27)11-20(28)23(24)30/h2-11H,12-13H2,1H3,(H,31,32,34)
• InChIKey: LJQKRVYKSVYGNS-UHFFFAOYSA-N
• XLogP: 6.28
• 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	503.88
LogP ≤ 5	6.28
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-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide (CID 19284030) is N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide is Cc1cc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)nn1Cc1ccc(Cl)cc1.

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

The InChIKey is LJQKRVYKSVYGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N3O2/c1-14-10-21(32-33(14)12-15-4-8-18(26)9-5-15)31-25(34)17-6-2-16(3-7-17)13-35-24-22(29)19(27)11-20(28)23(24)30/h2-11H,12-13H2,1H3,(H,31,32,34).

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

N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide has a molecular weight of 503.88 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide is sourced from PubChem (CID 19284030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).