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

C19H14ClF3N4O4 — CID 19267669

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267669) has the molecular formula C19H14ClF3N4O4 and a molecular weight of 454.79 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• PubChem CID: 19267669
• Molecular Formula: C19H14ClF3N4O4
• Molecular Weight: 454.79 g/mol
• Exact Mass: 454.07
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• SMILES: Cc1cc(Oc2cc(NC(=O)c3cc(C(F)(F)F)n(C)n3)cc([N+](=O)[O-])c2)ccc1Cl
• InChI: InChI=1S/C19H14ClF3N4O4/c1-10-5-13(3-4-15(10)20)31-14-7-11(6-12(8-14)27(29)30)24-18(28)16-9-17(19(21,22)23)26(2)25-16/h3-9H,1-2H3,(H,24,28)
• InChIKey: ZGMFKZFRFRHLKL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.79
LogP ≤ 5	5.35
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-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267669) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

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

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cc1cc(Oc2cc(NC(=O)c3cc(C(F)(F)F)n(C)n3)cc([N+](=O)[O-])c2)ccc1Cl.

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

The InChIKey is ZGMFKZFRFRHLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O4/c1-10-5-13(3-4-15(10)20)31-14-7-11(6-12(8-14)27(29)30)24-18(28)16-9-17(19(21,22)23)26(2)25-16/h3-9H,1-2H3,(H,24,28).

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 454.79 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).