2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide

C23H25N5O6 — CID 19528541

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (PubChem CID 19528541) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• PubChem CID: 19528541
• Molecular Formula: C23H25N5O6
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C23H25N5O6/c1-12-7-13(2)14(3)21(8-12)34-20-10-18(9-19(11-20)27(30)31)24-23(29)17(6)26-16(5)22(28(32)33)15(4)25-26/h7-11,17H,1-6H3,(H,24,29)
• InChIKey: FXPJEFHMBCWSQF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 142.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (CID 19528541) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

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

The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is FXPJEFHMBCWSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-12-7-13(2)14(3)21(8-12)34-20-10-18(9-19(11-20)27(30)31)24-23(29)17(6)26-16(5)22(28(32)33)15(4)25-26/h7-11,17H,1-6H3,(H,24,29).

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide has a molecular weight of 467.48 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is sourced from PubChem (CID 19528541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).