N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C22H20ClF3N4O4 — CID 19566599

About N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19566599) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• PubChem CID: 19566599
• Molecular Formula: C22H20ClF3N4O4
• Molecular Weight: 496.87 g/mol
• Exact Mass: 496.11
• IUPAC Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H20ClF3N4O4/c1-12-6-15(23)4-5-19(12)34-18-9-16(8-17(10-18)30(32)33)27-21(31)13(2)11-29-14(3)7-20(28-29)22(24,25)26/h4-10,13H,11H2,1-3H3,(H,27,31)
• InChIKey: XAYHEMUDUBWLPF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	6.15
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-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?

The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19566599) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

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

The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1.

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

The InChIKey is XAYHEMUDUBWLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c1-12-6-15(23)4-5-19(12)34-18-9-16(8-17(10-18)30(32)33)27-21(31)13(2)11-29-14(3)7-20(28-29)22(24,25)26/h4-10,13H,11H2,1-3H3,(H,27,31).

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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 496.87 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19566599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).