dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate

C23H21N3O10 — CID 169389167

About dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389167) has the molecular formula C23H21N3O10 and a molecular weight of 499.43 g/mol. Its IUPAC name is dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate
• PubChem CID: 169389167
• Molecular Formula: C23H21N3O10
• Molecular Weight: 499.43 g/mol
• Exact Mass: 499.12
• IUPAC Name: dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate
• SMILES: COC(=O)COc1cc([N+](=O)[O-])c(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OC
• InChI: InChI=1S/C23H21N3O10/c1-32-16-10-14(15(26(30)31)11-17(16)36-12-18(27)33-2)20-19(22(28)34-3)21(23(29)35-4)25(24-20)13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
• InChIKey: TVKBVTQSYVFINS-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 158.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.43
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389167) is dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)COc1cc([N+](=O)[O-])c(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OC.

What is the InChIKey of dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The InChIKey is TVKBVTQSYVFINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O10/c1-32-16-10-14(15(26(30)31)11-17(16)36-12-18(27)33-2)20-19(22(28)34-3)21(23(29)35-4)25(24-20)13-8-6-5-7-9-13/h5-11H,12H2,1-4H3.

What are the key properties of dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate?

dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 499.43 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).