4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid

C12H17F2N3O2S — CID 122424288

IUPAC4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)F)cc1SCC1CCN(C(=O)O)CC1
InChIInChI=1S/C12H17F2N3O2S/c1-16-10(6-9(15-16)11(13)14)20-7-8-2-4-17(5-3-8)12(18)19/h6,8,11H,2-5,7H2,1H3,(H,18,19)
InChIKeyPVMNXMCHETUICA-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.84
Rot. Bonds4

About 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid

4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid (PubChem CID 122424288) has the molecular formula C12H17F2N3O2S and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
PubChem CID122424288
Molecular FormulaC12H17F2N3O2S
Molecular Weight305.35 g/mol
Exact Mass305.10
IUPAC Name4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C(F)F)cc1SCC1CCN(C(=O)O)CC1
InChIInChI=1S/C12H17F2N3O2S/c1-16-10(6-9(15-16)11(13)14)20-7-8-2-4-17(5-3-8)12(18)19/h6,8,11H,2-5,7H2,1H3,(H,18,19)
InChIKeyPVMNXMCHETUICA-UHFFFAOYSA-N
XLogP2.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid (CID 122424288) is 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid is Cn1nc(C(F)F)cc1SCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The InChIKey is PVMNXMCHETUICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2S/c1-16-10(6-9(15-16)11(13)14)20-7-8-2-4-17(5-3-8)12(18)19/h6,8,11H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).