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BBP

Summary
Name:(5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol
Formula:C14 H14 Cl N3 O S
Formal charge:0
Formula weight:307.798 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs14.525-tert-butyl-2-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits3.1.0.05-~{tert}-butyl-2-(6-chloranyl-1,3-benzothiazol-2-yl)-4~{H}-pyrazol-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC(C)(C)C=1CC(=O)N(N=1)c1nc2ccc(Cl)cc2s1
InChIInChI1.06InChI=1S/C14H14ClN3OS/c1-14(2,3)11-7-12(19)18(17-11)13-16-9-5-4-8(15)6-10(9)20-13/h4-6H,7H2,1-3H3
InChIKeyInChI1.06PZAXHXFHBHHFNG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)C1=NN(C(=O)C1)c2sc3cc(Cl)ccc3n2
SMILESCACTVS3.385CC(C)(C)C1=NN(C(=O)C1)c2sc3cc(Cl)ccc3n2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC(C)(C)C1=NN(C(=O)C1)c2nc3ccc(cc3s2)Cl
SMILESOpenEye OEToolkits3.1.0.0CC(C)(C)C1=NN(C(=O)C1)c2nc3ccc(cc3s2)Cl

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PDB entries from 2026-02-04

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