ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine

C16H32FN3S — CID 169139059

IUPACethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine
SMILESCC.CF.CSCCn1cc(CN2CCCC[C@@H]2C)cn1
InChIInChI=1S/C13H23N3S.C2H6.CH3F/c1-12-5-3-4-6-15(12)10-13-9-14-16(11-13)7-8-17-2;2*1-2/h9,11-12H,3-8,10H2,1-2H3;1-2H3;1H3/t12-;;/m0../s1
InChIKeyFMSXUHAGPOTJRN-LTCKWSDVSA-N
MW317.52 g/mol
LogP4.23
Rot. Bonds5

About ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine

ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine (PubChem CID 169139059) has the molecular formula C16H32FN3S and a molecular weight of 317.52 g/mol. Its IUPAC name is ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine.

Molecular Properties

Compound Nameethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine
PubChem CID169139059
Molecular FormulaC16H32FN3S
Molecular Weight317.52 g/mol
Exact Mass317.23
IUPAC Nameethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine
SMILESCC.CF.CSCCn1cc(CN2CCCC[C@@H]2C)cn1
InChIInChI=1S/C13H23N3S.C2H6.CH3F/c1-12-5-3-4-6-15(12)10-13-9-14-16(11-13)7-8-17-2;2*1-2/h9,11-12H,3-8,10H2,1-2H3;1-2H3;1H3/t12-;;/m0../s1
InChIKeyFMSXUHAGPOTJRN-LTCKWSDVSA-N
XLogP4.23
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(1-propylpyrazol-4-yl)methyl]piperidin-2-yl]ethanamine
CID 104869108
5-chloro-7-fluoro-2'-methyl-1'-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 169137887
[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 62128080
4-[(2R)-1-[(1-propylpyrazol-4-yl)methyl]piperidin-2-yl]pyrimidine
CID 125016297
2-[4-[[2-[2-(methylamino)ethyl]piperidin-1-yl]methyl]pyrazol-1-yl]ethanol
CID 64830908
1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]azepane-2-carboxylic acid
CID 65069711
1-[(1-ethylpyrazol-4-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77036051
1-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 62126735
(2S)-2-(1,3-dioxolan-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
CID 97158796
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
1-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86990673
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 60685295

Frequently Asked Questions

What is the IUPAC name of ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine?
The IUPAC name of ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine (CID 169139059) is ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine.
What is the SMILES notation for ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine?
The canonical SMILES for ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine is CC.CF.CSCCn1cc(CN2CCCC[C@@H]2C)cn1.
What is the InChIKey of ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine?
The InChIKey is FMSXUHAGPOTJRN-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H23N3S.C2H6.CH3F/c1-12-5-3-4-6-15(12)10-13-9-14-16(11-13)7-8-17-2;2*1-2/h9,11-12H,3-8,10H2,1-2H3;1-2H3;1H3/t12-;;/m0../s1.
What are the key properties of ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine?
ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine has a molecular weight of 317.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoromethane;(2S)-2-methyl-1-[[1-(2-methylsulfanylethyl)pyrazol-4-yl]methyl]piperidine is sourced from PubChem (CID 169139059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).