ISDA: 9QZZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBH

IUPAC Name: 4-(methoxymethyl)-3-methyl-pyrano[2,3-c]pyrazol-6-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1coc2nncc-2c1

InChI: InChI=1S/C6H4N2O/c1-2-5-4-7-8-6(5)9-3-1/h1-4H

InChI Key: FVHNEDLBZCSUSN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N2 O3

Molecular weight: 194.187

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(methoxymethyl)-3-methyl-pyrano[2,3-c]pyrazol-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H10N2O3/c1-5-8-6(4-13-2)3-7(12)14-9(8)11-10-5/h3,12H,4H2,1-2H3
InChIKey	InChI	1.06	CHRGYTAETGZVCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCc1cc(O)oc2nnc(C)c12
SMILES	CACTVS	3.385	COCc1cc(O)oc2nnc(C)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c-2c(cc(oc2nn1)O)COC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c-2c(cc(oc2nn1)O)COC