ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate

C13H20N2O4 — CID 21027711

IUPACethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC2CCCCO2)c1
InChIInChI=1S/C13H20N2O4/c1-2-17-13(16)11-9-14-15(10-11)6-8-19-12-5-3-4-7-18-12/h9-10,12H,2-8H2,1H3
InChIKeyNSBNEDZEKPUUEJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.60
Rot. Bonds6

About ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate

ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate (PubChem CID 21027711) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate
PubChem CID21027711
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCOC2CCCCO2)c1
InChIInChI=1S/C13H20N2O4/c1-2-17-13(16)11-9-14-15(10-11)6-8-19-12-5-3-4-7-18-12/h9-10,12H,2-8H2,1H3
InChIKeyNSBNEDZEKPUUEJ-UHFFFAOYSA-N
XLogP1.60
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate (CID 21027711) is ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCOC2CCCCO2)c1.
What is the InChIKey of ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate?
The InChIKey is NSBNEDZEKPUUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-17-13(16)11-9-14-15(10-11)6-8-19-12-5-3-4-7-18-12/h9-10,12H,2-8H2,1H3.
What are the key properties of ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate?
ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 21027711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).