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Summary Geometry Related PDB entries

KEJ

Summary

Name:	N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C18 H15 Cl N6 O2
Formal charge:	0
Formula weight:	382.804 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[3-(5-chloranyl-2-methoxy-phenyl)-1-methyl-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(Cl)ccc1OC)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
InChI	InChI	1.03	InChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)
InChIKey	InChI	1.03	PBBLZBUJHLNSRL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34
SMILES	CACTVS	3.385	COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cnn4c3nccc4
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cnn4c3nccc4

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PDB entries from 2024-07-17

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