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

C25H20ClFN4O4 — CID 19410495

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (PubChem CID 19410495) has the molecular formula C25H20ClFN4O4 and a molecular weight of 494.91 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
• PubChem CID: 19410495
• Molecular Formula: C25H20ClFN4O4
• Molecular Weight: 494.91 g/mol
• Exact Mass: 494.12
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
• SMILES: Cc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20ClFN4O4/c1-16-8-9-24(23(10-16)31(33)34)35-15-17-4-2-5-18(11-17)25(32)29-19-12-28-30(13-19)14-20-21(26)6-3-7-22(20)27/h2-13H,14-15H2,1H3,(H,29,32)
• InChIKey: QMGPOSBVKGLNME-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.91
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide (CID 19410495) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is Cc1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)c2)c([N+](=O)[O-])c1.

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

The InChIKey is QMGPOSBVKGLNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O4/c1-16-8-9-24(23(10-16)31(33)34)35-15-17-4-2-5-18(11-17)25(32)29-19-12-28-30(13-19)14-20-21(26)6-3-7-22(20)27/h2-13H,14-15H2,1H3,(H,29,32).

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide has a molecular weight of 494.91 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19410495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).