3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine

C17H20F3N3O2S — CID 121021063

IUPAC3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine
SMILESCn1ccc(C2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)n1
InChIInChI=1S/C17H20F3N3O2S/c1-22-10-8-16(21-22)14-3-2-9-23(11-14)26(24,25)12-13-4-6-15(7-5-13)17(18,19)20/h4-8,10,14H,2-3,9,11-12H2,1H3
InChIKeyGYTGQWHJSOPUMR-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.15
Rot. Bonds4

About 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine

3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine (PubChem CID 121021063) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine
PubChem CID121021063
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine
SMILESCn1ccc(C2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)n1
InChIInChI=1S/C17H20F3N3O2S/c1-22-10-8-16(21-22)14-3-2-9-23(11-14)26(24,25)12-13-4-6-15(7-5-13)17(18,19)20/h4-8,10,14H,2-3,9,11-12H2,1H3
InChIKeyGYTGQWHJSOPUMR-UHFFFAOYSA-N
XLogP3.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine (CID 121021063) is 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine is Cn1ccc(C2CCCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)C2)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine?
The InChIKey is GYTGQWHJSOPUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-22-10-8-16(21-22)14-3-2-9-23(11-14)26(24,25)12-13-4-6-15(7-5-13)17(18,19)20/h4-8,10,14H,2-3,9,11-12H2,1H3.
What are the key properties of 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine?
3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine has a molecular weight of 387.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidine is sourced from PubChem (CID 121021063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).