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

C24H15ClF4N4O4 — CID 19286561

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

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19286561) has the molecular formula C24H15ClF4N4O4 and a molecular weight of 534.85 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
• PubChem CID: 19286561
• Molecular Formula: C24H15ClF4N4O4
• Molecular Weight: 534.85 g/mol
• Exact Mass: 534.07
• IUPAC Name: 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
• SMILES: O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1
• InChI: InChI=1S/C24H15ClF4N4O4/c25-17-9-15(33(35)36)5-6-20(17)37-12-13-1-3-14(4-2-13)24(34)30-21-7-8-32(31-21)11-16-22(28)18(26)10-19(27)23(16)29/h1-10H,11-12H2,(H,30,31,34)
• InChIKey: BUEMLXLKHQIZJG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.85
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19286561) is 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide.

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

The canonical SMILES for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)cc1.

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

The InChIKey is BUEMLXLKHQIZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N4O4/c25-17-9-15(33(35)36)5-6-20(17)37-12-13-1-3-14(4-2-13)24(34)30-21-7-8-32(31-21)11-16-22(28)18(26)10-19(27)23(16)29/h1-10H,11-12H2,(H,30,31,34).

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

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 534.85 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19286561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).