4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile

C18H28N6O3S — CID 75475505

IUPAC4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile
SMILESCc1cc(N2CCCC(N3CCN(S(=O)(=O)CCCC#N)CC3)C2=O)n(C)n1
InChIInChI=1S/C18H28N6O3S/c1-15-14-17(21(2)20-15)24-8-5-6-16(18(24)25)22-9-11-23(12-10-22)28(26,27)13-4-3-7-19/h14,16H,3-6,8-13H2,1-2H3
InChIKeyYBSXIZQRGLPTEA-UHFFFAOYSA-N
MW408.53 g/mol
LogP0.48
Rot. Bonds6

About 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile

4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile (PubChem CID 75475505) has the molecular formula C18H28N6O3S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile
PubChem CID75475505
Molecular FormulaC18H28N6O3S
Molecular Weight408.53 g/mol
Exact Mass408.19
IUPAC Name4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile
SMILESCc1cc(N2CCCC(N3CCN(S(=O)(=O)CCCC#N)CC3)C2=O)n(C)n1
InChIInChI=1S/C18H28N6O3S/c1-15-14-17(21(2)20-15)24-8-5-6-16(18(24)25)22-9-11-23(12-10-22)28(26,27)13-4-3-7-19/h14,16H,3-6,8-13H2,1-2H3
InChIKeyYBSXIZQRGLPTEA-UHFFFAOYSA-N
XLogP0.48
TPSA102.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile (CID 75475505) is 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile is Cc1cc(N2CCCC(N3CCN(S(=O)(=O)CCCC#N)CC3)C2=O)n(C)n1.
What is the InChIKey of 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile?
The InChIKey is YBSXIZQRGLPTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3S/c1-15-14-17(21(2)20-15)24-8-5-6-16(18(24)25)22-9-11-23(12-10-22)28(26,27)13-4-3-7-19/h14,16H,3-6,8-13H2,1-2H3.
What are the key properties of 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile?
4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile has a molecular weight of 408.53 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 75475505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).