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

C24H15ClF5N3O2 — CID 19286735

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

3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286735) has the molecular formula C24H15ClF5N3O2 and a molecular weight of 507.85 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
• PubChem CID: 19286735
• Molecular Formula: C24H15ClF5N3O2
• Molecular Weight: 507.85 g/mol
• Exact Mass: 507.08
• IUPAC Name: 3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
• SMILES: O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(COc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H15ClF5N3O2/c25-15-4-6-16(7-5-15)35-12-13-2-1-3-14(10-13)24(34)31-18-8-9-33(32-18)11-17-19(26)21(28)23(30)22(29)20(17)27/h1-10H,11-12H2,(H,31,32,34)
• InChIKey: MKBZBCPVEUZCSB-UHFFFAOYSA-N
• XLogP: 6.11
• 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	507.85
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286735) is 3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide.

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

The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(COc2ccc(Cl)cc2)c1.

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

The InChIKey is MKBZBCPVEUZCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF5N3O2/c25-15-4-6-16(7-5-15)35-12-13-2-1-3-14(10-13)24(34)31-18-8-9-33(32-18)11-17-19(26)21(28)23(30)22(29)20(17)27/h1-10H,11-12H2,(H,31,32,34).

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

3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 507.85 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).