863

5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one

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

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2 entries where 863 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	6

2D diagram of 863

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Chemical Component Summary
Name	5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
Systematic Name (OpenEye OEToolkits)	5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
Formula	C₂₀ H₂₈ N₂ O₃
Molecular Weight	344.448
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C
InChI	InChI	1.03	InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3
InChIKey	InChI	1.03	XDNJVOAEUWIGML-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	145945967

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