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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Related Compounds

ethyl (2S,4R)-7-(2-methoxy-2-oxoethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 121290015
ethyl 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylate
CID 101483745
ethyl (6Z)-6-(dimethylaminomethylidene)-1-(2-ethoxy-2-oxoethyl)-7-oxo-4,5-dihydroindazole-3-carboxylate
CID 68938647
ethyl 4-ethyl-2-oxo-1H-imidazo[1,5-a]pyrimidine-8-carboxylate
CID 131987884
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
CID 146597722
ethyl 4-amino-1-[3-(ethylamino)-3-oxopropyl]pyrazole-3-carboxylate
CID 107344921
2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
CID 82590583
2-[(2R,3S,4S)-9-ethoxycarbonyl-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 167307410
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate
CID 167201572

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).