(3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine

C12H18F3N3O2S — CID 164640428

IUPAC(3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESCn1ccc([C@H]2CCCN(S(=O)(=O)CCC(F)(F)F)C2)n1
InChIInChI=1S/C12H18F3N3O2S/c1-17-7-4-11(16-17)10-3-2-6-18(9-10)21(19,20)8-5-12(13,14)15/h4,7,10H,2-3,5-6,8-9H2,1H3/t10-/m0/s1
InChIKeyQUFASSPIUSGSNT-JTQLQIEISA-N
MW325.36 g/mol
LogP1.88
Rot. Bonds4

About (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine

(3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine (PubChem CID 164640428) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine.

Molecular Properties

Compound Name(3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
PubChem CID164640428
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name(3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESCn1ccc([C@H]2CCCN(S(=O)(=O)CCC(F)(F)F)C2)n1
InChIInChI=1S/C12H18F3N3O2S/c1-17-7-4-11(16-17)10-3-2-6-18(9-10)21(19,20)8-5-12(13,14)15/h4,7,10H,2-3,5-6,8-9H2,1H3/t10-/m0/s1
InChIKeyQUFASSPIUSGSNT-JTQLQIEISA-N
XLogP1.88
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-N-((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)propane-1-sulfonamide
CID 91629724
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CID 119051417
2-Cyclopropyl-5-((3,3,3-trifluoropropyl)sulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 119103086
3-(1-methyl-1H-pyrazol-3-yl)-1-((4-(trifluoromethyl)benzyl)sulfonyl)piperidine
CID 121021063
1-(2-Methylprop-2-enylsulfonyl)-4-(2-methylpyrazol-3-yl)piperidine
CID 121533924
3,3,3-trifluoro-N-[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]propane-1-sulfonamide
CID 124892783
8-Cyclopropylsulfonyl-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octane
CID 128290339
1-(2-cyclohexylethylsulfonyl)-4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine
CID 128579317
1-(2,2-difluorocyclopentyl)-N-[1-(1-methylpyrazol-3-yl)ethyl]methanesulfonamide
CID 128776304
(3S)-1-ethylsulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 129523917
1-(2-Methylsulfonylethyl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 130210325
2-Methyl-1-methylsulfonyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 134331665

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The IUPAC name of (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine (CID 164640428) is (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine.
What is the SMILES notation for (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The canonical SMILES for (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine is Cn1ccc([C@H]2CCCN(S(=O)(=O)CCC(F)(F)F)C2)n1.
What is the InChIKey of (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The InChIKey is QUFASSPIUSGSNT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-17-7-4-11(16-17)10-3-2-6-18(9-10)21(19,20)8-5-12(13,14)15/h4,7,10H,2-3,5-6,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
(3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine has a molecular weight of 325.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine is sourced from PubChem (CID 164640428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).