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

C21H20BrN5O6 — CID 19567808

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

3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (PubChem CID 19567808) has the molecular formula C21H20BrN5O6 and a molecular weight of 518.32 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• PubChem CID: 19567808
• Molecular Formula: C21H20BrN5O6
• Molecular Weight: 518.32 g/mol
• Exact Mass: 517.06
• IUPAC Name: 3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C21H20BrN5O6/c1-12-6-13(2)14(3)19(7-12)33-17-9-15(8-16(10-17)26(29)30)23-20(28)4-5-25-11-18(22)21(24-25)27(31)32/h6-11H,4-5H2,1-3H3,(H,23,28)
• InChIKey: MUYYWNPQNGYPBV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 142.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.32
LogP ≤ 5	5.21
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 3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (CID 19567808) is 3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

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

The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is MUYYWNPQNGYPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O6/c1-12-6-13(2)14(3)19(7-12)33-17-9-15(8-16(10-17)26(29)30)23-20(28)4-5-25-11-18(22)21(24-25)27(31)32/h6-11H,4-5H2,1-3H3,(H,23,28).

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

3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide has a molecular weight of 518.32 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is sourced from PubChem (CID 19567808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).