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Summary Geometry Related PDB entries

775

Summary

Name:	2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C17 H16 Cl N5 O
Formal charge:	0
Formula weight:	341.795 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits	1.9.2	2-[(4-chlorophenyl)methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)NCc3ccc(Cl)cc3
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
SMILES_CANONICAL	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1
SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1
SMILES	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1

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数据于2024-07-17公开中

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