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Summary Geometry Related PDB entries

SM7

Summary

Name:	6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole
Formula:	C23 H20 N6
Formal charge:	0
Formula weight:	380.445 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole
OpenEye OEToolkits	1.7.0	6-(1-piperidin-4-yl-3-pyridin-4-yl-pyrazol-4-yl)indeno[1,2-c]pyrazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N6=NC=5C(C=C4C=5C=CC(c1cn(nc1c2ccncc2)C3CCNCC3)=C4)=C6
SMILES_CANONICAL	CACTVS	3.370	C1CC(CCN1)n2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccncc6
SMILES	CACTVS	3.370	C1CC(CCN1)n2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccncc6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cnccc1c2c(cn(n2)C3CCNCC3)C4=CC5=CC6=CN=NC6=C5C=C4
SMILES	OpenEye OEToolkits	1.7.0	c1cnccc1c2c(cn(n2)C3CCNCC3)C4=CC5=CC6=CN=NC6=C5C=C4
InChI	InChI	1.03	InChI=1S/C23H20N6/c1-2-20-17(12-18-13-26-27-22(18)20)11-16(1)21-14-29(19-5-9-25-10-6-19)28-23(21)15-3-7-24-8-4-15/h1-4,7-8,11-14,19,25H,5-6,9-10H2
InChIKey	InChI	1.03	INSHJFDTYUIUOG-UHFFFAOYSA-N

227344

数据于2024-11-13公开中

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