1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C24H18ClFN4O5 — CID 19268738

About 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19268738) has the molecular formula C24H18ClFN4O5 and a molecular weight of 496.88 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• PubChem CID: 19268738
• Molecular Formula: C24H18ClFN4O5
• Molecular Weight: 496.88 g/mol
• Exact Mass: 496.09
• IUPAC Name: 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• SMILES: Cc1ccc(Oc2cc(NC(=O)c3ccn(COc4ccc(F)c(Cl)c4)n3)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H18ClFN4O5/c1-15-2-4-18(5-3-15)35-20-11-16(10-17(12-20)30(32)33)27-24(31)23-8-9-29(28-23)14-34-19-6-7-22(26)21(25)13-19/h2-13H,14H2,1H3,(H,27,31)
• InChIKey: UIKMTTQQDOCVCY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.88
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19268738) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1ccc(Oc2cc(NC(=O)c3ccn(COc4ccc(F)c(Cl)c4)n3)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The InChIKey is UIKMTTQQDOCVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O5/c1-15-2-4-18(5-3-15)35-20-11-16(10-17(12-20)30(32)33)27-24(31)23-8-9-29(28-23)14-34-19-6-7-22(26)21(25)13-19/h2-13H,14H2,1H3,(H,27,31).

What are the key properties of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 496.88 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).