4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H13Cl2F3N4O4 — CID 19481737

About 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481737) has the molecular formula C19H13Cl2F3N4O4 and a molecular weight of 489.24 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 19481737
• Molecular Formula: C19H13Cl2F3N4O4
• Molecular Weight: 489.24 g/mol
• Exact Mass: 488.03
• IUPAC Name: 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2c(Cl)c(C(F)(F)F)nn2C)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H13Cl2F3N4O4/c1-9-5-10(20)3-4-14(9)32-13-7-11(6-12(8-13)28(30)31)25-18(29)16-15(21)17(19(22,23)24)26-27(16)2/h3-8H,1-2H3,(H,25,29)
• InChIKey: AOSUGJWOSLPNGO-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.24
LogP ≤ 5	6.01
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 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481737) is 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2c(Cl)c(C(F)(F)F)nn2C)cc([N+](=O)[O-])c1.

What is the InChIKey of 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is AOSUGJWOSLPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O4/c1-9-5-10(20)3-4-14(9)32-13-7-11(6-12(8-13)28(30)31)25-18(29)16-15(21)17(19(22,23)24)26-27(16)2/h3-8H,1-2H3,(H,25,29).

What are the key properties of 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 489.24 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).