ISDA: 7HZP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQ2

IUPAC Name: 1-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1cocn1)c1n[nH]c2ccccc12

InChI: InChI=1S/C13H12N4O2/c18-13(14-6-5-9-7-19-8-15-9)12-10-3-1-2-4-11(10)16-17-12/h1-4,7-8H,5-6H2,(H,14,18)(H,16,17)

InChI Key: PGIGHHPWYCILAY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 N4 O2

Molecular weight: 270.287

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indazole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	1-methyl-~{N}-[2-(1,3-oxazol-4-yl)ethyl]indazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1nc(C(=O)NCCc2cocn2)c2ccccc21
InChI	InChI	1.06	InChI=1S/C14H14N4O2/c1-18-12-5-3-2-4-11(12)13(17-18)14(19)15-7-6-10-8-20-9-16-10/h2-5,8-9H,6-7H2,1H3,(H,15,19)
InChIKey	InChI	1.06	ONGQCMNCDUWDOR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C(=O)NCCc2cocn2)c3ccccc13
SMILES	CACTVS	3.385	Cn1nc(C(=O)NCCc2cocn2)c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NCCc3cocn3
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NCCc3cocn3

Chemical Database Mapping

Database	Reference ID
PubChem	172653916