bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate

C13H20N2O8 — CID 10882138

IUPACbis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate
SMILESO=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[nH]n1
InChIInChI=1S/C13H20N2O8/c16-1-3-20-5-7-22-12(18)10-9-11(15-14-10)13(19)23-8-6-21-4-2-17/h9,16-17H,1-8H2,(H,14,15)
InChIKeyBFIUSBVLEKFKKH-UHFFFAOYSA-N
MW332.31 g/mol
LogP-1.26
Rot. Bonds12

About bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate

bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate (PubChem CID 10882138) has the molecular formula C13H20N2O8 and a molecular weight of 332.31 g/mol. Its IUPAC name is bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate
PubChem CID10882138
Molecular FormulaC13H20N2O8
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Namebis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate
SMILESO=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[nH]n1
InChIInChI=1S/C13H20N2O8/c16-1-3-20-5-7-22-12(18)10-9-11(15-14-10)13(19)23-8-6-21-4-2-17/h9,16-17H,1-8H2,(H,14,15)
InChIKeyBFIUSBVLEKFKKH-UHFFFAOYSA-N
XLogP-1.26
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate (CID 10882138) is bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate is O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[nH]n1.
What is the InChIKey of bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate?
The InChIKey is BFIUSBVLEKFKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O8/c16-1-3-20-5-7-22-12(18)10-9-11(15-14-10)13(19)23-8-6-21-4-2-17/h9,16-17H,1-8H2,(H,14,15).
What are the key properties of bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate?
bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate has a molecular weight of 332.31 g/mol, XLogP of -1.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 10882138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).