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

C18H28N6O3S — CID 97346626

IUPAC4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile
SMILESCc1cc(N2CCC[C@@H](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/t16-/m1/s1
InChIKeyYBSXIZQRGLPTEA-MRXNPFEDSA-N
MW408.53 g/mol
LogP0.48
Rot. Bonds6

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

4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile (PubChem CID 97346626) has the molecular formula C18H28N6O3S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile
PubChem CID97346626
Molecular FormulaC18H28N6O3S
Molecular Weight408.53 g/mol
Exact Mass408.19
IUPAC Name4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile
SMILESCc1cc(N2CCC[C@@H](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/t16-/m1/s1
InChIKeyYBSXIZQRGLPTEA-MRXNPFEDSA-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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Related Compounds

(3R)-3-(4-cyclopropylsulfonylpiperazin-1-yl)-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one
CID 97346624
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
CID 86770894
3-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)piperidin-2-one
CID 166423238
3-(azepan-1-yl)-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
CID 86770898
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]piperidin-2-one
CID 75475434
2-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 97346442
(3S)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-(morpholine-4-carbonyl)piperazin-1-yl]piperidin-2-one
CID 97346629
(3R)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one
CID 97318018
(3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one
CID 97318019
4-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 75475560
(2R,6R)-N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2,6-dimethylmorpholine-4-sulfonamide
CID 129328277
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
CID 120773416

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile (CID 97346626) is 4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile is Cc1cc(N2CCC[C@@H](N3CCN(S(=O)(=O)CCCC#N)CC3)C2=O)n(C)n1.
What is the InChIKey of 4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile?
The InChIKey is YBSXIZQRGLPTEA-MRXNPFEDSA-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/t16-/m1/s1.
What are the key properties of 4-[4-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile?
4-[4-[(3R)-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-[(3R)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 97346626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).