ISDA: 7HZT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQ8

IUPAC Name: 1-(oxetan-3-yl)-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccn(C3COC3)n2)cc1

InChI: InChI=1S/C12H13N3O/c1-2-4-10(5-3-1)13-12-6-7-15(14-12)11-8-16-9-11/h1-7,11H,8-9H2,(H,13,14)

InChI Key: GZGISQFBHCFJDR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H19 N3 O

Molecular weight: 257.331

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(oxetan-3-yl)-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine
OpenEye OEToolkits	3.1.0.0	1-(oxetan-3-yl)-~{N}-(2,4,6-trimethylphenyl)pyrazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(C)cc(C)c1Nc1ccn(n1)C1COC1
InChI	InChI	1.06	InChI=1S/C15H19N3O/c1-10-6-11(2)15(12(3)7-10)16-14-4-5-18(17-14)13-8-19-9-13/h4-7,13H,8-9H2,1-3H3,(H,16,17)
InChIKey	InChI	1.06	BNONJNCLVIRUCY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c(Nc2ccn(n2)C3COC3)c(C)c1
SMILES	CACTVS	3.385	Cc1cc(C)c(Nc2ccn(n2)C3COC3)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(c(c1)C)Nc2ccn(n2)C3COC3)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(c(c1)C)Nc2ccn(n2)C3COC3)C

Chemical Database Mapping

Database	Reference ID
PubChem	172653919