775

2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Created:	2015-06-08
Last modified:	2015-07-01

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1 entries where 775 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	11

2D diagram of 775

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Chemical Component Summary
Name	2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	2-[(4-chlorophenyl)methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula	C₁₇ H₁₆ Cl N₅ O
Molecular Weight	341.795
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)NCc3ccc(Cl)cc3
SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1
SMILES	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1
Canonical SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1
InChI	InChI	1.03	InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)
InChIKey	InChI	1.03	WMUCQGGTSRVMIG-UHFFFAOYSA-N

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.