ISDA: 7H20

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AJV

IUPAC Name: 3-ethenyl-1,2-dimethyl-pyrazole

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH][nH+]c1

InChI: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1

InChI Key: WTKZEGDFNFYCGP-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C7 H11 N2

Molecular weight: 123.176

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-ethenyl-1,2-dimethyl-1H-pyrazol-2-ium
OpenEye OEToolkits	2.0.7	3-ethenyl-1,2-dimethyl-pyrazol-1-ium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C[n+]1ccc(C=C)n1C
InChI	InChI	1.06	InChI=1S/C7H11N2/c1-4-7-5-6-8(2)9(7)3/h4-6H,1H2,2-3H3/q+1
InChIKey	InChI	1.06	RGGYXESXCZRPIW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(C=C)cc[n+]1C
SMILES	CACTVS	3.385	Cn1c(C=C)cc[n+]1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(cc[n+]1C)C=C
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(cc[n+]1C)C=C

Chemical Database Mapping