dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate

C20H22N4O12 — CID 102355902

About dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate

dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate (PubChem CID 102355902) has the molecular formula C20H22N4O12 and a molecular weight of 510.41 g/mol. Its IUPAC name is dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate
• PubChem CID: 102355902
• Molecular Formula: C20H22N4O12
• Molecular Weight: 510.41 g/mol
• Exact Mass: 510.12
• IUPAC Name: dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate
• SMILES: COC(=O)c1cn(C(C(=O)OC)C(C(=O)OC)n2cc(C(=O)OC)c(C(=O)OC)n2)nc1C(=O)OC
• InChI: InChI=1S/C20H22N4O12/c1-31-15(25)9-7-23(21-11(9)17(27)33-3)13(19(29)35-5)14(20(30)36-6)24-8-10(16(26)32-2)12(22-24)18(28)34-4/h7-8,13-14H,1-6H3
• InChIKey: VJSBTHXAKBYTLS-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 193.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate?

The IUPAC name of dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate (CID 102355902) is dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate.

What is the SMILES notation for dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate?

The canonical SMILES for dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate is COC(=O)c1cn(C(C(=O)OC)C(C(=O)OC)n2cc(C(=O)OC)c(C(=O)OC)n2)nc1C(=O)OC.

What is the InChIKey of dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate?

The InChIKey is VJSBTHXAKBYTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O12/c1-31-15(25)9-7-23(21-11(9)17(27)33-3)13(19(29)35-5)14(20(30)36-6)24-8-10(16(26)32-2)12(22-24)18(28)34-4/h7-8,13-14H,1-6H3.

What are the key properties of dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate?

dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate has a molecular weight of 510.41 g/mol, XLogP of -0.65, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[3-[3,4-bis(methoxycarbonyl)pyrazol-1-yl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 102355902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).