3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide

C24H27ClN4O4 — CID 19568585

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (PubChem CID 19568585) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• PubChem CID: 19568585
• Molecular Formula: C24H27ClN4O4
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.17
• IUPAC Name: 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)C(C)Cn3nc(C)c(Cl)c3C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H27ClN4O4/c1-13-7-14(2)16(4)22(8-13)33-21-10-19(9-20(11-21)29(31)32)26-24(30)15(3)12-28-18(6)23(25)17(5)27-28/h7-11,15H,12H2,1-6H3,(H,26,30)
• InChIKey: LGFFYFHVNVEZNR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	6.05
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 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (CID 19568585) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)C(C)Cn3nc(C)c(Cl)c3C)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The InChIKey is LGFFYFHVNVEZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-13-7-14(2)16(4)22(8-13)33-21-10-19(9-20(11-21)29(31)32)26-24(30)15(3)12-28-18(6)23(25)17(5)27-28/h7-11,15H,12H2,1-6H3,(H,26,30).

What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide has a molecular weight of 470.96 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is sourced from PubChem (CID 19568585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).