2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide

C24H23F3N4O4 — CID 19520924

About 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide (PubChem CID 19520924) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
• PubChem CID: 19520924
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H23F3N4O4/c1-13-6-14(2)15(3)21(7-13)35-19-9-17(8-18(10-19)31(33)34)28-23(32)12-30-20(16-4-5-16)11-22(29-30)24(25,26)27/h6-11,16H,4-5,12H2,1-3H3,(H,28,32)
• InChIKey: RIELYPJYWPPDST-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	6.04
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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?

The IUPAC name of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide (CID 19520924) is 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide.

What is the SMILES notation for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?

The canonical SMILES for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?

The InChIKey is RIELYPJYWPPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-13-6-14(2)15(3)21(7-13)35-19-9-17(8-18(10-19)31(33)34)28-23(32)12-30-20(16-4-5-16)11-22(29-30)24(25,26)27/h6-11,16H,4-5,12H2,1-3H3,(H,28,32).

What are the key properties of 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide has a molecular weight of 488.47 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide is sourced from PubChem (CID 19520924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).