diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate

C24H34N4O10 — CID 15759448

IUPACdiethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CCCn2nc(C(=O)OCC)cc2C(=O)OCCOCCOC)n1
InChIInChI=1S/C24H34N4O10/c1-5-35-21(29)17-15-19(23(31)37-7-3)27(25-17)9-8-10-28-20(16-18(26-28)22(30)36-6-2)24(32)38-14-13-34-12-11-33-4/h15-16H,5-14H2,1-4H3
InChIKeyVQYNGBIJGAXAEU-UHFFFAOYSA-N
MW538.55 g/mol
LogP1.52
Rot. Bonds17

About diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate

diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate (PubChem CID 15759448) has the molecular formula C24H34N4O10 and a molecular weight of 538.55 g/mol. Its IUPAC name is diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate
PubChem CID15759448
Molecular FormulaC24H34N4O10
Molecular Weight538.55 g/mol
Exact Mass538.23
IUPAC Namediethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CCCn2nc(C(=O)OCC)cc2C(=O)OCCOCCOC)n1
InChIInChI=1S/C24H34N4O10/c1-5-35-21(29)17-15-19(23(31)37-7-3)27(25-17)9-8-10-28-20(16-18(26-28)22(30)36-6-2)24(32)38-14-13-34-12-11-33-4/h15-16H,5-14H2,1-4H3
InChIKeyVQYNGBIJGAXAEU-UHFFFAOYSA-N
XLogP1.52
TPSA159.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate (CID 15759448) is diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)n(CCCn2nc(C(=O)OCC)cc2C(=O)OCCOCCOC)n1.
What is the InChIKey of diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate?
The InChIKey is VQYNGBIJGAXAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O10/c1-5-35-21(29)17-15-19(23(31)37-7-3)27(25-17)9-8-10-28-20(16-18(26-28)22(30)36-6-2)24(32)38-14-13-34-12-11-33-4/h15-16H,5-14H2,1-4H3.
What are the key properties of diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate?
diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate has a molecular weight of 538.55 g/mol, XLogP of 1.52, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 15759448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).