4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

C21H21BrN4O4 — CID 19266210

About 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 19266210) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
• PubChem CID: 19266210
• Molecular Formula: C21H21BrN4O4
• Molecular Weight: 473.33 g/mol
• Exact Mass: 472.07
• IUPAC Name: 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3nn(C)c(C)c3Br)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C21H21BrN4O4/c1-11-6-12(2)13(3)18(7-11)30-17-9-15(8-16(10-17)26(28)29)23-21(27)20-19(22)14(4)25(5)24-20/h6-10H,1-5H3,(H,23,27)
• InChIKey: QMVGJYLAFHPEGU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.33
LogP ≤ 5	5.37
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 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (CID 19266210) is 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3nn(C)c(C)c3Br)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?

The InChIKey is QMVGJYLAFHPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-11-6-12(2)13(3)18(7-11)30-17-9-15(8-16(10-17)26(28)29)23-21(27)20-19(22)14(4)25(5)24-20/h6-10H,1-5H3,(H,23,27).

What are the key properties of 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?

4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 473.33 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19266210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).