CHEBI:82712 - SD-06

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name SD-06
ChEBI ID CHEBI:82712
Definition A member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Matthias Ziehm
Supplier Information
Download Molfile XML SDF
Formula C20H20ClN5O2
Net Charge 0
Average Mass 397.859
Monoisotopic Mass 397.13055
InChI InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
InChIKey CATQHDWESBRRQA-UHFFFAOYSA-N
SMILES C=1(C2=CC=C(Cl)C=C2)NN=C(C1C3=CC=NC=N3)C4CCN(CC4)C(=O)CO
ChEBI Ontology
Outgoing SD-06 (CHEBI:82712) is a N-acylpiperidine (CHEBI:48591)
SD-06 (CHEBI:82712) is a monochlorobenzenes (CHEBI:83403)
SD-06 (CHEBI:82712) is a primary alcohol (CHEBI:15734)
SD-06 (CHEBI:82712) is a pyrazoles (CHEBI:26410)
SD-06 (CHEBI:82712) is a pyrimidines (CHEBI:39447)
IUPAC Name
1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethanone
Synonyms Sources
2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol DrugBank
5-p-chlorophenyl-3-[N-(2-hydroxyacetyl)piperidin-4-yl]-4-pyrimidin-4-yl-1H-pyrazole ChEBI
Manual Xrefs Databases
DB07943 DrugBank
I47 PDBeChem
View more database links
Last Modified
23 May 2016