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

C12H18F3N3O2S — CID 121188714

IUPAC3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESCn1ccc(C2CCCN(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
InChIKeyQUFASSPIUSGSNT-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.88
Rot. Bonds4

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

3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine (PubChem CID 121188714) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
PubChem CID121188714
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine
SMILESCn1ccc(C2CCCN(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
InChIKeyQUFASSPIUSGSNT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine (CID 121188714) is 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine is Cn1ccc(C2CCCN(S(=O)(=O)CCC(F)(F)F)C2)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
The InChIKey is QUFASSPIUSGSNT-UHFFFAOYSA-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.
What are the key properties of 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine?
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 3-(1-methylpyrazol-3-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperidine is sourced from PubChem (CID 121188714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).