1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C18H25N3OS — CID 95606708

IUPAC1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1cc(C)n([C@@H]2CCCN(C(=O)CCCc3cccs3)C2)n1
InChIInChI=1S/C18H25N3OS/c1-14-12-15(2)21(19-14)16-6-4-10-20(13-16)18(22)9-3-7-17-8-5-11-23-17/h5,8,11-12,16H,3-4,6-7,9-10,13H2,1-2H3/t16-/m1/s1
InChIKeyMVGBPMFDVJPXPP-MRXNPFEDSA-N
MW331.49 g/mol
LogP3.75
Rot. Bonds5

About 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 95606708) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID95606708
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1cc(C)n([C@@H]2CCCN(C(=O)CCCc3cccs3)C2)n1
InChIInChI=1S/C18H25N3OS/c1-14-12-15(2)21(19-14)16-6-4-10-20(13-16)18(22)9-3-7-17-8-5-11-23-17/h5,8,11-12,16H,3-4,6-7,9-10,13H2,1-2H3/t16-/m1/s1
InChIKeyMVGBPMFDVJPXPP-MRXNPFEDSA-N
XLogP3.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95609115
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95736887
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95280551
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-3-(4-fluorophenoxy)propan-1-one
CID 95351896
1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-3-(3-fluorophenoxy)propan-1-one
CID 95293526
1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95978642
3,5-dimethyl-1-[1-(2-thiophen-2-ylethyl)azetidin-3-yl]pyrazole
CID 56781747
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 42216952
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
N-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 70766606
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 95606708) is 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is Cc1cc(C)n([C@@H]2CCCN(C(=O)CCCc3cccs3)C2)n1.
What is the InChIKey of 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is MVGBPMFDVJPXPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-14-12-15(2)21(19-14)16-6-4-10-20(13-16)18(22)9-3-7-17-8-5-11-23-17/h5,8,11-12,16H,3-4,6-7,9-10,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 331.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 95606708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).