ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

C15H13ClN2O3 — CID 178148487

IUPACethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCC2=O
InChIInChI=1S/C15H13ClN2O3/c1-2-21-15(20)13-11-6-7-12(19)14(11)18(17-13)10-5-3-4-9(16)8-10/h3-5,8H,2,6-7H2,1H3
InChIKeyKZBAWNNYUOWGJJ-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.83
Rot. Bonds3

About ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (PubChem CID 178148487) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
PubChem CID178148487
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Nameethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCC2=O
InChIInChI=1S/C15H13ClN2O3/c1-2-21-15(20)13-11-6-7-12(19)14(11)18(17-13)10-5-3-4-9(16)8-10/h3-5,8H,2,6-7H2,1H3
InChIKeyKZBAWNNYUOWGJJ-UHFFFAOYSA-N
XLogP2.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 1-(3-chlorophenyl)-6-[3-(dimethylcarbamoyl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 171523128
CID 159093222
CID 159093222
ethyl 6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-(3-chlorophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 171523706
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethane;ethyl 1-(3-chlorophenyl)-5-(cyanomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 178148862
ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
CID 134106872
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
CID 68936625
tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 171523520
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (CID 178148487) is ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCC2=O.
What is the InChIKey of ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is KZBAWNNYUOWGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-2-21-15(20)13-11-6-7-12(19)14(11)18(17-13)10-5-3-4-9(16)8-10/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 178148487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).