3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide

C23H19Cl2F3N4O4 — CID 19570725

About 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide (PubChem CID 19570725) has the molecular formula C23H19Cl2F3N4O4 and a molecular weight of 543.33 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
• PubChem CID: 19570725
• Molecular Formula: C23H19Cl2F3N4O4
• Molecular Weight: 543.33 g/mol
• Exact Mass: 542.07
• IUPAC Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide
• SMILES: CC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H19Cl2F3N4O4/c1-12(11-31-19(13-2-3-13)10-21(30-31)23(26,27)28)22(33)29-15-7-16(32(34)35)9-17(8-15)36-20-5-4-14(24)6-18(20)25/h4-10,12-13H,2-3,11H2,1H3,(H,29,33)
• InChIKey: PYVABLJHXOYKGX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.33
LogP ≤ 5	7.06
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 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?

The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide (CID 19570725) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide.

What is the SMILES notation for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?

The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide is CC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.

What is the InChIKey of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?

The InChIKey is PYVABLJHXOYKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4O4/c1-12(11-31-19(13-2-3-13)10-21(30-31)23(26,27)28)22(33)29-15-7-16(32(34)35)9-17(8-15)36-20-5-4-14(24)6-18(20)25/h4-10,12-13H,2-3,11H2,1H3,(H,29,33).

What are the key properties of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide?

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide has a molecular weight of 543.33 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methylpropanamide is sourced from PubChem (CID 19570725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).