4JZ

1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea

Created:	2009-02-04
Last modified:	2011-06-04

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1 entries where 4JZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	17

2D diagram of 4JZ

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Chemical Component Summary
Name	1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea
Systematic Name (OpenEye OEToolkits)	1-[5-tert-butyl-2-(4-methylphenyl)-1H-pyrazol-3-ylidene]-3-[5-(pyridin-3-yloxymethyl)-2H-pyrazol-3-yl]urea
Formula	C₂₄ H₂₇ N₇ O₂
Molecular Weight	445.517
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(\N=C2/C=C(NN2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)COc4cccnc4
SMILES	CACTVS	3.341	Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(COc4cccnc4)c3)C(C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)N2C(=NC(=O)Nc3cc(n[nH]3)COc4cccnc4)C=C(N2)C(C)(C)C
Canonical SMILES	CACTVS	3.341	Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(COc4cccnc4)c3)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)N2C(=NC(=O)Nc3cc(n[nH]3)COc4cccnc4)C=C(N2)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C24H27N7O2/c1-16-7-9-18(10-8-16)31-22(13-20(30-31)24(2,3)4)27-23(32)26-21-12-17(28-29-21)15-33-19-6-5-11-25-14-19/h5-14,30H,15H2,1-4H3,(H2,26,28,29,32)/b27-22+
InChIKey	InChI	1.03	OGYYVRWSDKOCHJ-HPNDGRJYSA-N

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