51D

3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile

Created:	2015-07-09
Last modified:	2015-08-12

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1 entries where 51D is found as a standalone ligand

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

2D diagram of 51D

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Chemical Component Summary
Name	3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
Systematic Name (OpenEye OEToolkits)	3-chloranyl-4-fluoranyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzenecarbonitrile
Formula	C₁₄ H₇ Cl F N₅
Molecular Weight	299.69
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F
SMILES	CACTVS	3.385	Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N
Canonical SMILES	CACTVS	3.385	Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N
InChI	InChI	1.03	InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
InChIKey	InChI	1.03	UPDNOLJVPHHECL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3603915
PubChem	86280685
ChEMBL	CHEMBL3603915

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