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

C24H23F3N4O5 — CID 19540091

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

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide (PubChem CID 19540091) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide
• PubChem CID: 19540091
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide
• SMILES: COc1ccccc1Oc1cc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C2CC2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H23F3N4O5/c1-14(13-30-19(15-7-8-15)12-22(29-30)24(25,26)27)23(32)28-16-9-17(31(33)34)11-18(10-16)36-21-6-4-3-5-20(21)35-2/h3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,28,32)
• InChIKey: ZDOQUYPYSKVOKF-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide?

The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide (CID 19540091) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide.

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

The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide is COc1ccccc1Oc1cc(NC(=O)C(C)Cn2nc(C(F)(F)F)cc2C2CC2)cc([N+](=O)[O-])c1.

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

The InChIKey is ZDOQUYPYSKVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-14(13-30-19(15-7-8-15)12-22(29-30)24(25,26)27)23(32)28-16-9-17(31(33)34)11-18(10-16)36-21-6-4-3-5-20(21)35-2/h3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,28,32).

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

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide has a molecular weight of 504.47 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-methylpropanamide is sourced from PubChem (CID 19540091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).