tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate

C31H36ClN5O8 — CID 102023325

About tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate

tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate (PubChem CID 102023325) has the molecular formula C31H36ClN5O8 and a molecular weight of 642.11 g/mol. Its IUPAC name is tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate
• PubChem CID: 102023325
• Molecular Formula: C31H36ClN5O8
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.23
• IUPAC Name: tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate
• SMILES: CCCCOC(=O)c1c(C(=O)OCCCC)c2c(-n3ncc(C(=O)OC)c3N)nc3ccc(Cl)cc3n2c1C(=O)OCCCC
• InChI: InChI=1S/C31H36ClN5O8/c1-5-8-13-43-29(39)22-23(30(40)44-14-9-6-2)25(31(41)45-15-10-7-3)36-21-16-18(32)11-12-20(21)35-27(24(22)36)37-26(33)19(17-34-37)28(38)42-4/h11-12,16-17H,5-10,13-15,33H2,1-4H3
• InChIKey: JDCAWOSNQANIRN-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 166.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate?

The IUPAC name of tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate (CID 102023325) is tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate.

What is the SMILES notation for tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate?

The canonical SMILES for tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate is CCCCOC(=O)c1c(C(=O)OCCCC)c2c(-n3ncc(C(=O)OC)c3N)nc3ccc(Cl)cc3n2c1C(=O)OCCCC.

What is the InChIKey of tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate?

The InChIKey is JDCAWOSNQANIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O8/c1-5-8-13-43-29(39)22-23(30(40)44-14-9-6-2)25(31(41)45-15-10-7-3)36-21-16-18(32)11-12-20(21)35-27(24(22)36)37-26(33)19(17-34-37)28(38)42-4/h11-12,16-17H,5-10,13-15,33H2,1-4H3.

What are the key properties of tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate?

tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate has a molecular weight of 642.11 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)-8-chloropyrrolo[1,2-a]quinoxaline-1,2,3-tricarboxylate is sourced from PubChem (CID 102023325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).