4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid

C12H16F3N3O2S — CID 122424251

IUPAC4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1SCC1CCN(C(=O)O)CC1
InChIInChI=1S/C12H16F3N3O2S/c1-17-10(6-9(16-17)12(13,14)15)21-7-8-2-4-18(5-3-8)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
InChIKeyCMYJVGGRPSQDQF-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.92
Rot. Bonds3

About 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid

4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid (PubChem CID 122424251) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
PubChem CID122424251
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1SCC1CCN(C(=O)O)CC1
InChIInChI=1S/C12H16F3N3O2S/c1-17-10(6-9(16-17)12(13,14)15)21-7-8-2-4-18(5-3-8)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
InChIKeyCMYJVGGRPSQDQF-UHFFFAOYSA-N
XLogP2.92
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid (CID 122424251) is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid is Cn1nc(C(F)(F)F)cc1SCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The InChIKey is CMYJVGGRPSQDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-17-10(6-9(16-17)12(13,14)15)21-7-8-2-4-18(5-3-8)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).