1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine

C21H19ClF3N3O2S — CID 1482147

IUPAC1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1
InChIInChI=1S/C21H19ClF3N3O2S/c22-17-4-6-18(7-5-17)31(29,30)28-10-8-14(9-11-28)19-13-20(27-26-19)15-2-1-3-16(12-15)21(23,24)25/h1-7,12-14H,8-11H2,(H,26,27)
InChIKeyHDUMHBFIXDMBQJ-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.32
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine

1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (PubChem CID 1482147) has the molecular formula C21H19ClF3N3O2S and a molecular weight of 469.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
PubChem CID1482147
Molecular FormulaC21H19ClF3N3O2S
Molecular Weight469.92 g/mol
Exact Mass469.08
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1
InChIInChI=1S/C21H19ClF3N3O2S/c22-17-4-6-18(7-5-17)31(29,30)28-10-8-14(9-11-28)19-13-20(27-26-19)15-2-1-3-16(12-15)21(23,24)25/h1-7,12-14H,8-11H2,(H,26,27)
InChIKeyHDUMHBFIXDMBQJ-UHFFFAOYSA-N
XLogP5.32
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Chlorophenyl)sulfonyl-4-(trifluoromethyl)-1,4-dihydropyrazolo[4,3-c]quinoline
CID 24864885
CID 45487146
CID 45487146
(4R,6S)-5-(4-chlorophenyl)sulfonyl-4,6-diethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46236732
4-(4-Chloro-2-fluorobenzyl)-1-((3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)-4-fluoropiperidine
CID 72550891
5-(4-chlorophenyl)sulfonyl-7,7-difluoro-4-propan-2-yl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890761
12-(4-Chlorophenyl)sulfonyl-3-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
CID 16045312
12-(4-Chlorophenyl)sulfonyl-3-(trifluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 16045314
12-(4-Chlorophenyl)sulfonyl-3-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 16045316
5-(4-chloro-benzenesulfonyl)-6-phenyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
CID 16730389
6-Benzyl-5-(4-chlorophenylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 16730390
5-(4-Chlorophenylsulfonyl)-6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 16730476
6-(4-Chlorophenyl)-5-(4-chlorophenylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 16730477

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine (CID 1482147) is 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is O=S(=O)(c1ccc(Cl)cc1)N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
The InChIKey is HDUMHBFIXDMBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2S/c22-17-4-6-18(7-5-17)31(29,30)28-10-8-14(9-11-28)19-13-20(27-26-19)15-2-1-3-16(12-15)21(23,24)25/h1-7,12-14H,8-11H2,(H,26,27).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine?
1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine has a molecular weight of 469.92 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 1482147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).