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

C23H23F3N4O4 — CID 19563604

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

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (PubChem CID 19563604) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• PubChem CID: 19563604
• Molecular Formula: C23H23F3N4O4
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.17
• IUPAC Name: 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3nc(C(F)(F)F)cc3C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C23H23F3N4O4/c1-13-7-14(2)16(4)20(8-13)34-19-11-17(10-18(12-19)30(32)33)27-22(31)5-6-29-15(3)9-21(28-29)23(24,25)26/h7-12H,5-6H2,1-4H3,(H,27,31)
• InChIKey: RMDNSFVJLIHLTO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	5.86
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-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (CID 19563604) is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

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

The canonical SMILES for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3nc(C(F)(F)F)cc3C)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is RMDNSFVJLIHLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-13-7-14(2)16(4)20(8-13)34-19-11-17(10-18(12-19)30(32)33)27-22(31)5-6-29-15(3)9-21(28-29)23(24,25)26/h7-12H,5-6H2,1-4H3,(H,27,31).

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

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide has a molecular weight of 476.46 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is sourced from PubChem (CID 19563604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).