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90S

Summary
Name:[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone
Formula:C14 H18 Br N5 O
Formal charge:0
Formula weight:352.23 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone
OpenEye OEToolkits2.0.6[(3~{S})-3-(4-bromanylpyrazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yl-1~{H}-pyrazol-5-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(cc(C(=O)N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C
InChIInChI1.03InChI=1S/C14H18BrN5O/c1-9(2)12-5-13(18-17-12)14(21)19-4-3-11(8-19)20-7-10(15)6-16-20/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyInChI1.03JFPBFPWCRUXYRC-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(Br)cn3
SMILESCACTVS3.385CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C2)n3cc(Br)cn3
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(cn3)Br
SMILESOpenEye OEToolkits2.0.6CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)n3cc(cn3)Br

217705

PDB entries from 2024-03-27

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