(3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

C16H20FN3O2S — CID 95107378

IUPAC(3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESCCS(=O)(=O)N1CCC[C@H](c2cc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C16H20FN3O2S/c1-2-23(21,22)20-9-3-4-13(11-20)16-10-15(18-19-16)12-5-7-14(17)8-6-12/h5-8,10,13H,2-4,9,11H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyNZBWJHUKXZBTGX-ZDUSSCGKSA-N
MW337.42 g/mol
LogP2.74
Rot. Bonds4

About (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

(3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 95107378) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
PubChem CID95107378
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name(3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESCCS(=O)(=O)N1CCC[C@H](c2cc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C16H20FN3O2S/c1-2-23(21,22)20-9-3-4-13(11-20)16-10-15(18-19-16)12-5-7-14(17)8-6-12/h5-8,10,13H,2-4,9,11H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyNZBWJHUKXZBTGX-ZDUSSCGKSA-N
XLogP2.74
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine (CID 95107378) is (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine is CCS(=O)(=O)N1CCC[C@H](c2cc(-c3ccc(F)cc3)n[nH]2)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is NZBWJHUKXZBTGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-2-23(21,22)20-9-3-4-13(11-20)16-10-15(18-19-16)12-5-7-14(17)8-6-12/h5-8,10,13H,2-4,9,11H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine?
(3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 337.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 95107378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).