ISDA: 9NTY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B1T

IUPAC Name: (3M)-5-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1-(3-hydroxy-2,2-dimethylpropyl)-1H-pyrazole-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2ccc3cc(OC4CC4)ccc3c2)n[nH]1

InChI: InChI=1S/C16H14N2O/c1-2-13(16-7-8-17-18-16)9-11-3-4-15(10-12(1)11)19-14-5-6-14/h1-4,7-10,14H,5-6H2,(H,17,18)

InChI Key: NARAWNYOVBWTEZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H26 N4 O3

Molecular weight: 394.467

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3M)-5-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1-(3-hydroxy-2,2-dimethylpropyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	3.1.0.0	5-azanyl-3-(6-cyclopropyloxynaphthalen-2-yl)-1-(2,2-dimethyl-3-oxidanyl-propyl)pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(C)(C)Cn1nc(c(c1N)C(N)=O)c1cc2ccc(OC3CC3)cc2cc1
InChI	InChI	1.06	InChI=1S/C22H26N4O3/c1-22(2,12-27)11-26-20(23)18(21(24)28)19(25-26)15-4-3-14-10-17(29-16-7-8-16)6-5-13(14)9-15/h3-6,9-10,16,27H,7-8,11-12,23H2,1-2H3,(H2,24,28)
InChIKey	InChI	1.06	MMLFTESUTQGDRQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(CO)Cn1nc(c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
SMILES	CACTVS	3.385	CC(C)(CO)Cn1nc(c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(Cn1c(c(c(n1)c2ccc3cc(ccc3c2)OC4CC4)C(=O)N)N)CO
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(Cn1c(c(c(n1)c2ccc3cc(ccc3c2)OC4CC4)C(=O)N)N)CO

Chemical Database Mapping

Database	Reference ID
PubChem	162652716