3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one

C18H25N3OS — CID 70733559

IUPAC3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCCCC2CCc2cccs2)cn1
InChIInChI=1S/C18H25N3OS/c1-20-14-15(13-19-20)7-10-18(22)21-11-3-2-5-16(21)8-9-17-6-4-12-23-17/h4,6,12-14,16H,2-3,5,7-11H2,1H3
InChIKeyJNZUFCRTWRRGGZ-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.43
Rot. Bonds6

About 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one

3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 70733559) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID70733559
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCCCC2CCc2cccs2)cn1
InChIInChI=1S/C18H25N3OS/c1-20-14-15(13-19-20)7-10-18(22)21-11-3-2-5-16(21)8-9-17-6-4-12-23-17/h4,6,12-14,16H,2-3,5,7-11H2,1H3
InChIKeyJNZUFCRTWRRGGZ-UHFFFAOYSA-N
XLogP3.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96578134
5-[3-oxo-3-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propyl]-1,2-oxazol-3-one
CID 70743338
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
1-(1-methylpyrazol-4-yl)sulfonyl-2-(2-thiophen-2-ylethyl)piperidine
CID 70768696
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95569607
3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 94806675
2-methyl-6-[2-(2-thiophen-2-ylethyl)piperidine-1-carbonyl]pyridazin-3-one
CID 45229333
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95766711
(2-methyl-1,3-thiazol-4-yl)-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methanone
CID 70724327
morpholin-4-yl-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]methanone
CID 95708561
1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 116639623

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one (CID 70733559) is 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one is Cn1cc(CCC(=O)N2CCCCC2CCc2cccs2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is JNZUFCRTWRRGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-20-14-15(13-19-20)7-10-18(22)21-11-3-2-5-16(21)8-9-17-6-4-12-23-17/h4,6,12-14,16H,2-3,5,7-11H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one?
3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 331.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70733559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).