3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one

C14H23N3OS — CID 70739422

IUPAC3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCCCC1CCn1cccn1
InChIInChI=1S/C14H23N3OS/c1-19-12-7-14(18)17-10-3-2-5-13(17)6-11-16-9-4-8-15-16/h4,8-9,13H,2-3,5-7,10-12H2,1H3
InChIKeyFVBPXYTVIPUHQQ-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.41
Rot. Bonds6

About 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one

3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 70739422) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID70739422
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCCCC1CCn1cccn1
InChIInChI=1S/C14H23N3OS/c1-19-12-7-14(18)17-10-3-2-5-13(17)6-11-16-9-4-8-15-16/h4,8-9,13H,2-3,5-7,10-12H2,1H3
InChIKeyFVBPXYTVIPUHQQ-UHFFFAOYSA-N
XLogP2.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Pyrazol-1-yl-1-thiomorpholin-4-ylpropan-1-one
CID 45828386
1-[2-[(4-Methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 53623433
1-(3-ethoxypropanoyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 70746805
4-[2-(1H-pyrazol-1-yl)butanoyl]thiomorpholine 1,1-dioxide
CID 72847493
2-Methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one
CID 84591246
1-(4-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)-2-(cyclopentylthio)ethanone
CID 56724365
1-(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)-2-(cyclopentylthio)ethanone
CID 71781162
1-(4-Pyrazol-1-ylpiperidin-1-yl)-3-sulfanylpropan-1-one
CID 177680885
1-[4-(2-Pyrazol-1-ylethyl)piperazin-1-yl]-3-sulfanylpropan-1-one
CID 177680985
1-[4-(3-Methylpyrazol-1-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 177681095
1-acetyl-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine
CID 50969341
1-ethyl-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-2-carboxamide
CID 74237596

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one (CID 70739422) is 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one is CSCCC(=O)N1CCCCC1CCn1cccn1.
What is the InChIKey of 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is FVBPXYTVIPUHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-19-12-7-14(18)17-10-3-2-5-13(17)6-11-16-9-4-8-15-16/h4,8-9,13H,2-3,5-7,10-12H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one?
3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 281.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70739422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).