bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate

C24H34N6O10 — CID 68992538

About bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate

bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate (PubChem CID 68992538) has the molecular formula C24H34N6O10 and a molecular weight of 566.57 g/mol. Its IUPAC name is bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate
• PubChem CID: 68992538
• Molecular Formula: C24H34N6O10
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.23
• IUPAC Name: bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate
• SMILES: CCOC(=O)c1cnn(C)c1O[C@@H](C)OC(=O)N1CCN(C(=O)O[C@H](C)Oc2c(C(=O)OCC)cnn2C)CC1
• InChI: InChI=1S/C24H34N6O10/c1-7-35-21(31)17-13-25-27(5)19(17)37-15(3)39-23(33)29-9-11-30(12-10-29)24(34)40-16(4)38-20-18(14-26-28(20)6)22(32)36-8-2/h13-16H,7-12H2,1-6H3/t15-,16-/m1/s1
• InChIKey: YQZURHVCJSFTJX-HZPDHXFCSA-N
• XLogP: 1.55
• TPSA: 165.78 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate?

The IUPAC name of bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate (CID 68992538) is bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate.

What is the SMILES notation for bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate?

The canonical SMILES for bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate is CCOC(=O)c1cnn(C)c1O[C@@H](C)OC(=O)N1CCN(C(=O)O[C@H](C)Oc2c(C(=O)OCC)cnn2C)CC1.

What is the InChIKey of bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate?

The InChIKey is YQZURHVCJSFTJX-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H34N6O10/c1-7-35-21(31)17-13-25-27(5)19(17)37-15(3)39-23(33)29-9-11-30(12-10-29)24(34)40-16(4)38-20-18(14-26-28(20)6)22(32)36-8-2/h13-16H,7-12H2,1-6H3/t15-,16-/m1/s1.

What are the key properties of bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate?

bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate has a molecular weight of 566.57 g/mol, XLogP of 1.55, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1R)-1-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 68992538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).