ISDA: 30QO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J69

IUPAC Name: 2-pyrazol-1-ylpyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccn2)nc1

InChI: InChI=1S/C8H7N3/c1-2-5-9-8(4-1)11-7-3-6-10-11/h1-7H

InChI Key: XXTPHXNBKRVYJI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H7 N3

Molecular weight: 145.161

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-pyrazol-1-ylpyridine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H7N3/c1-2-5-9-8(4-1)11-7-3-6-10-11/h1-7H
InChIKey	InChI	1.06	XXTPHXNBKRVYJI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	c1ccc(nc1)n2cccn2
SMILES	CACTVS	3.385	c1ccc(nc1)n2cccn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccnc(c1)n2cccn2
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)n2cccn2