2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile

C12H19N5O2S — CID 104709878

IUPAC2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(S(=O)(=O)c2ccnn2C)CC1
InChIInChI=1S/C12H19N5O2S/c1-3-11(10-13)16-6-8-17(9-7-16)20(18,19)12-4-5-14-15(12)2/h4-5,11H,3,6-9H2,1-2H3
InChIKeyNJKHSEVBBWEFSP-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.03
Rot. Bonds4

About 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile

2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile (PubChem CID 104709878) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile
PubChem CID104709878
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(S(=O)(=O)c2ccnn2C)CC1
InChIInChI=1S/C12H19N5O2S/c1-3-11(10-13)16-6-8-17(9-7-16)20(18,19)12-4-5-14-15(12)2/h4-5,11H,3,6-9H2,1-2H3
InChIKeyNJKHSEVBBWEFSP-UHFFFAOYSA-N
XLogP0.03
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propan-1-amine
CID 104709342
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]butanenitrile
CID 63340783
2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propanethioamide
CID 104709938
1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-one
CID 104709956
N-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 104710312
2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile
CID 63339572
1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one
CID 113443979
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]butanenitrile
CID 63339911
2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
CID 63341269
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
CID 63340834
4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
CID 139013446
3-methyl-1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-amine
CID 104710309

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile (CID 104709878) is 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(S(=O)(=O)c2ccnn2C)CC1.
What is the InChIKey of 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile?
The InChIKey is NJKHSEVBBWEFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-3-11(10-13)16-6-8-17(9-7-16)20(18,19)12-4-5-14-15(12)2/h4-5,11H,3,6-9H2,1-2H3.
What are the key properties of 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile?
2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile has a molecular weight of 297.38 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]butanenitrile is sourced from PubChem (CID 104709878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).