ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate

C11H14N2O5 — CID 22224466

IUPACethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OC2COCCC2=O)n[nH]1
InChIInChI=1S/C11H14N2O5/c1-2-17-11(15)7-5-10(13-12-7)18-9-6-16-4-3-8(9)14/h5,9H,2-4,6H2,1H3,(H,12,13)
InChIKeyUTTPNEWNHLRPMR-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.32
Rot. Bonds4

About ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate

ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate (PubChem CID 22224466) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate
PubChem CID22224466
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OC2COCCC2=O)n[nH]1
InChIInChI=1S/C11H14N2O5/c1-2-17-11(15)7-5-10(13-12-7)18-9-6-16-4-3-8(9)14/h5,9H,2-4,6H2,1H3,(H,12,13)
InChIKeyUTTPNEWNHLRPMR-UHFFFAOYSA-N
XLogP0.32
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate (CID 22224466) is ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(OC2COCCC2=O)n[nH]1.
What is the InChIKey of ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate?
The InChIKey is UTTPNEWNHLRPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-17-11(15)7-5-10(13-12-7)18-9-6-16-4-3-8(9)14/h5,9H,2-4,6H2,1H3,(H,12,13).
What are the key properties of ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate?
ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-oxooxan-3-yl)oxy-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 22224466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).