ISDA: 7GA8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K4R

IUPAC Name: 1H-indazole-3-carbonitrile

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: C8 H5 N3

Molecular weight: 143.145

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1H-indazole-3-carbonitrile
OpenEye OEToolkits	2.0.7	1~{H}-indazole-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1n[NH]c2ccccc21
InChI	InChI	1.06	InChI=1S/C8H5N3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,(H,10,11)
InChIKey	InChI	1.06	REHRQXVEAXFIML-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N#Cc1n[nH]c2ccccc12
SMILES	CACTVS	3.385	N#Cc1n[nH]c2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(n[nH]2)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(n[nH]2)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	437556
SureChEMBL	1290531,29733448,9388105