ISDA: 7HZM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQ3

IUPAC Name: 5-fluoro-1-methyl-1H-indazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ncc2c1

InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)

InChI Key: BAXOFTOLAUCFNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 F N3 O

Molecular weight: 193.178

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-fluoro-1-methyl-1H-indazole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	5-fluoranyl-1-methyl-indazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1nn(C)c2ccc(F)cc21
InChI	InChI	1.06	InChI=1S/C9H8FN3O/c1-13-7-3-2-5(10)4-6(7)8(12-13)9(11)14/h2-4H,1H3,(H2,11,14)
InChIKey	InChI	1.06	GDGNASXSZYDGJM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C(N)=O)c2cc(F)ccc12
SMILES	CACTVS	3.385	Cn1nc(C(N)=O)c2cc(F)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2ccc(cc2c(n1)C(=O)N)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2ccc(cc2c(n1)C(=O)N)F

Chemical Database Mapping

Database	Reference ID
PubChem	117709282
SureChEMBL	16252830