ISDA: 5A3U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: R8J

IUPAC Name: 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c(-n2ccnn2)c[nH]n1-c1ccccn1

InChI: InChI=1S/C10H8N6O/c17-10-8(15-6-5-12-14-15)7-13-16(10)9-3-1-2-4-11-9/h1-7,13H

InChI Key: FJVASRBZQALVIU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H8 N6 O3

Molecular weight: 272.220

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	6-[3-oxidanylidene-4-(1,2,3-triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C11H8N6O3/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)11(19)20/h1-6,14H,(H,19,20)
InChIKey	InChI	1.03	MRJSXXCYZJCFSP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O
SMILES	CACTVS	3.385	OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ncc1C(=O)O)N2C(=O)C(=CN2)n3ccnn3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ncc1C(=O)O)N2C(=O)C(=CN2)n3ccnn3

Chemical Database Mapping