AW7

2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine

Created:	2017-07-28
Last modified:	2018-08-08

Find Related PDB Entry
4 entries where AW7 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	17

2D diagram of AW7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
Systematic Name (OpenEye OEToolkits)	2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
Formula	C₁₃ H₁₀ N₄ O
Molecular Weight	238.245
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	[nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2
SMILES	OpenEye OEToolkits	2.0.6	c1cnc(nc1)Oc2ccc(cc2)c3cc[nH]n3
Canonical SMILES	CACTVS	3.385	[nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cnc(nc1)Oc2ccc(cc2)c3cc[nH]n3
InChI	InChI	1.03	InChI=1S/C13H10N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-9H,(H,16,17)
InChIKey	InChI	1.03	DUEUESIXAVJTRZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2764389

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.