5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C17H18F3N5O2S — CID 16721142

IUPAC5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1
InChIInChI=1S/C17H18F3N5O2S/c1-11-4-3-7-24(10-11)16-13(8-21)15(17(18,19)20)23-25(16)14-6-5-12(9-22-14)28(2,26)27/h5-6,9,11H,3-4,7,10H2,1-2H3
InChIKeyUILQNOYVJIGFRJ-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.80
Rot. Bonds3

About 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 16721142) has the molecular formula C17H18F3N5O2S and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID16721142
Molecular FormulaC17H18F3N5O2S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1
InChIInChI=1S/C17H18F3N5O2S/c1-11-4-3-7-24(10-11)16-13(8-21)15(17(18,19)20)23-25(16)14-6-5-12(9-22-14)28(2,26)27/h5-6,9,11H,3-4,7,10H2,1-2H3
InChIKeyUILQNOYVJIGFRJ-UHFFFAOYSA-N
XLogP2.80
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 16721142) is 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CC1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1.
What is the InChIKey of 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is UILQNOYVJIGFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c1-11-4-3-7-24(10-11)16-13(8-21)15(17(18,19)20)23-25(16)14-6-5-12(9-22-14)28(2,26)27/h5-6,9,11H,3-4,7,10H2,1-2H3.
What are the key properties of 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 413.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperidin-1-yl)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 16721142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).