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

C20H15Cl2F3N4O4 — CID 19531909

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide (PubChem CID 19531909) has the molecular formula C20H15Cl2F3N4O4 and a molecular weight of 503.26 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
• PubChem CID: 19531909
• Molecular Formula: C20H15Cl2F3N4O4
• Molecular Weight: 503.26 g/mol
• Exact Mass: 502.04
• IUPAC Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H15Cl2F3N4O4/c1-10-17(22)18(20(23,24)25)27-28(10)11(2)19(30)26-13-7-14(29(31)32)9-16(8-13)33-15-5-3-12(21)4-6-15/h3-9,11H,1-2H3,(H,26,30)
• InChIKey: PIWPRXLFWKLGQG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.26
LogP ≤ 5	6.42
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 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide?

The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide (CID 19531909) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide.

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

The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.

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

The InChIKey is PIWPRXLFWKLGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O4/c1-10-17(22)18(20(23,24)25)27-28(10)11(2)19(30)26-13-7-14(29(31)32)9-16(8-13)33-15-5-3-12(21)4-6-15/h3-9,11H,1-2H3,(H,26,30).

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide has a molecular weight of 503.26 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19531909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).