3I7

3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium

Created:	2014-05-13
Last modified:	2014-10-15

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1 entries where 3I7 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	17

2D diagram of 3I7

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Chemical Component Summary
Name	3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium
Systematic Name (OpenEye OEToolkits)	3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium
Formula	C₁₉ H₂₁ N₄ O₂
Molecular Weight	337.396
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2c(OCCC[NH3+])cc(c1cnnc1)cc2)Nc3ccccc3
SMILES	CACTVS	3.385	[NH3+]CCCOc1cc(ccc1C(=O)Nc2ccccc2)c3c[nH]nc3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)c2ccc(cc2OCCC[NH3+])c3c[nH]nc3
Canonical SMILES	CACTVS	3.385	[NH3+]CCCOc1cc(ccc1C(=O)Nc2ccccc2)c3c[nH]nc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)NC(=O)c2ccc(cc2OCCC[NH3+])c3c[nH]nc3
InChI	InChI	1.03	InChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1
InChIKey	InChI	1.03	KLMWPYHIMXLJIE-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	78673828

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.