2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide

C18H18BrF3N4O4 — CID 19532789

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide (PubChem CID 19532789) has the molecular formula C18H18BrF3N4O4 and a molecular weight of 491.26 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
• PubChem CID: 19532789
• Molecular Formula: C18H18BrF3N4O4
• Molecular Weight: 491.26 g/mol
• Exact Mass: 490.05
• IUPAC Name: 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
• SMILES: CCOc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C2CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C18H18BrF3N4O4/c1-3-30-11-6-7-12(13(8-11)26(28)29)23-17(27)9(2)25-15(10-4-5-10)14(19)16(24-25)18(20,21)22/h6-10H,3-5H2,1-2H3,(H,23,27)
• InChIKey: MSASBKODBZSTQZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.26
LogP ≤ 5	5.05
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-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide?

The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide (CID 19532789) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide.

What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide?

The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide is CCOc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C2CC2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide?

The InChIKey is MSASBKODBZSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O4/c1-3-30-11-6-7-12(13(8-11)26(28)29)23-17(27)9(2)25-15(10-4-5-10)14(19)16(24-25)18(20,21)22/h6-10H,3-5H2,1-2H3,(H,23,27).

What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide?

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide has a molecular weight of 491.26 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 19532789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).