J2E

1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one

Created:	2019-01-13
Last modified:	2020-02-05

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2 entries where J2E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	6

2D diagram of J2E

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Chemical Component Summary
Name	1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
Systematic Name (OpenEye OEToolkits)	2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-pyrazol-3-one
Formula	C₂₄ H₃₄ N₂ O₃
Molecular Weight	398.538
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OC4CCCC4)OC)C
InChI	InChI	1.03	InChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3
InChIKey	InChI	1.03	MDEBQDIFTFRECC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71460717
ChEMBL	CHEMBL2171660

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.