67W

(2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid

Created:	2016-02-16
Last modified:	2016-03-23

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1 entries where 67W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	17

2D diagram of 67W

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Chemical Component Summary
Name	(2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[[4-(1~{H}-pyrazol-3-yl)phenyl]carbamoyl]phenyl]ethanoic acid
Formula	C₁₈ H₁₅ N₃ O₃
Molecular Weight	321.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3ccc(c1ccc(cc1)NC(c2ccccc2CC(O)=O)=O)n3
SMILES	CACTVS	3.385	OC(=O)Cc1ccccc1C(=O)Nc2ccc(cc2)c3cc[nH]n3
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(c(c1)CC(=O)O)C(=O)Nc2ccc(cc2)c3cc[nH]n3
Canonical SMILES	CACTVS	3.385	OC(=O)Cc1ccccc1C(=O)Nc2ccc(cc2)c3cc[nH]n3
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1ccc(c(c1)CC(=O)O)C(=O)Nc2ccc(cc2)c3cc[nH]n3
InChI	InChI	1.03	InChI=1S/C18H15N3O3/c22-17(23)11-13-3-1-2-4-15(13)18(24)20-14-7-5-12(6-8-14)16-9-10-19-21-16/h1-10H,11H2,(H,19,21)(H,20,24)(H,22,23)
InChIKey	InChI	1.03	YSSZUZAPGNXUSY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118797289
ChEMBL	CHEMBL3794152

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