Structural Complex
Chemical ID: A1DN7
IUPAC Name: 5-[(4-bromo-1H-pyrazol-1-yl)methyl]-3-methyl-1,2-oxazole
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cnn(Cc2ccno2)c1
InChI: InChI=1S/C7H7N3O/c1-3-8-10(5-1)6-7-2-4-9-11-7/h1-5H,6H2
InChI Key: CAJKHTQLVLLFGP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C8 H8 Br N3 O
Molecular weight: 242.073
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 0
Rotatable Bonds: 3
Heavy Atoms: 13
Systematic name
Program Version Descriptor
ACDLabs 14.52 5-[(4-bromo-1H-pyrazol-1-yl)methyl]-3-methyl-1,2-oxazole
OpenEye OEToolkits 3.1.0.0 5-[(4-bromanylpyrazol-1-yl)methyl]-3-methyl-1,2-oxazole
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1cc(Cn2ncc(Br)c2)on1
InChI InChI 1.06 InChI=1S/C8H8BrN3O/c1-6-2-8(13-11-6)5-12-4-7(9)3-10-12/h2-4H,5H2,1H3
InChIKey InChI 1.06 VVKONJIWHTXEPS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(Cn2cc(Br)cn2)on1
SMILES CACTVS 3.385 Cc1cc(Cn2cc(Br)cn2)on1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc(on1)Cn2cc(cn2)Br
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc(on1)Cn2cc(cn2)Br
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