ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate

C12H12N2O5 — CID 144693659

IUPACethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)OC)c2c1C=CC2=O
InChIInChI=1S/C12H12N2O5/c1-3-19-12(17)10-7-4-5-8(15)11(7)14(13-10)6-9(16)18-2/h4-5H,3,6H2,1-2H3
InChIKeyQRRSHPYWYKPVDH-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.44
Rot. Bonds4

About ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate

ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate (PubChem CID 144693659) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate
PubChem CID144693659
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)OC)c2c1C=CC2=O
InChIInChI=1S/C12H12N2O5/c1-3-19-12(17)10-7-4-5-8(15)11(7)14(13-10)6-9(16)18-2/h4-5H,3,6H2,1-2H3
InChIKeyQRRSHPYWYKPVDH-UHFFFAOYSA-N
XLogP0.44
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate (CID 144693659) is ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)OC)c2c1C=CC2=O.
What is the InChIKey of ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is QRRSHPYWYKPVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-3-19-12(17)10-7-4-5-8(15)11(7)14(13-10)6-9(16)18-2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate?
ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 144693659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).