dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C25H17BrN4O9 — CID 169389400

About dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389400) has the molecular formula C25H17BrN4O9 and a molecular weight of 597.33 g/mol. Its IUPAC name is dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
• PubChem CID: 169389400
• Molecular Formula: C25H17BrN4O9
• Molecular Weight: 597.33 g/mol
• Exact Mass: 596.02
• IUPAC Name: dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
• SMILES: COC(=O)c1c(-c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn(-c2ccccc2)c1C(=O)OC
• InChI: InChI=1S/C25H17BrN4O9/c1-37-24(31)21-22(27-28(23(21)25(32)38-2)15-6-4-3-5-7-15)17-12-14(26)8-10-19(17)39-20-11-9-16(29(33)34)13-18(20)30(35)36/h3-13H,1-2H3
• InChIKey: ZOABVNYIRRNGJF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 165.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.33
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389400) is dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn(-c2ccccc2)c1C(=O)OC.

What is the InChIKey of dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The InChIKey is ZOABVNYIRRNGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O9/c1-37-24(31)21-22(27-28(23(21)25(32)38-2)15-6-4-3-5-7-15)17-12-14(26)8-10-19(17)39-20-11-9-16(29(33)34)13-18(20)30(35)36/h3-13H,1-2H3.

What are the key properties of dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?

dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 597.33 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).