ISDA: 9Y4R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CSE

IUPAC Name: (4R,6M)-6-(6-ethoxynaphthalen-2-yl)-2-phenyl-5H-imidazo[1,2-b]pyrazole-7-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cn3[nH]c(-c4ccc5ccccc5c4)cc3n2)cc1

InChI: InChI=1S/C21H15N3/c1-2-7-16(8-3-1)20-14-24-21(22-20)13-19(23-24)18-11-10-15-6-4-5-9-17(15)12-18/h1-14,23H

InChI Key: SJCOYBWFEVVVBZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H20 N4 O2

Molecular weight: 396.441

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4R,6M)-6-(6-ethoxynaphthalen-2-yl)-2-phenyl-5H-imidazo[1,2-b]pyrazole-7-carboxamide
OpenEye OEToolkits	3.1.0.0	6-(6-ethoxynaphthalen-2-yl)-2-phenyl-5~{H}-imidazo[1,2-b]pyrazole-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1c([NH]n2cc(nc12)c1ccccc1)c1cc2ccc(OCC)cc2cc1
InChI	InChI	1.06	InChI=1S/C24H20N4O2/c1-2-30-19-11-10-16-12-18(9-8-17(16)13-19)22-21(23(25)29)24-26-20(14-28(24)27-22)15-6-4-3-5-7-15/h3-14,27H,2H2,1H3,(H2,25,29)
InChIKey	InChI	1.06	QYOSTOKPLPCTQO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2cc(ccc2c1)c3[nH]n4cc(nc4c3C(N)=O)c5ccccc5
SMILES	CACTVS	3.385	CCOc1ccc2cc(ccc2c1)c3[nH]n4cc(nc4c3C(N)=O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOc1ccc2cc(ccc2c1)c3c(c4nc(cn4[nH]3)c5ccccc5)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	CCOc1ccc2cc(ccc2c1)c3c(c4nc(cn4[nH]3)c5ccccc5)C(=O)N