2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile

C12H19N5O2S — CID 63341182

IUPAC2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCn1cc(S(=O)(=O)N2CCN(C(C)(C)C#N)CC2)cn1
InChIInChI=1S/C12H19N5O2S/c1-12(2,10-13)16-4-6-17(7-5-16)20(18,19)11-8-14-15(3)9-11/h8-9H,4-7H2,1-3H3
InChIKeyJQMCRIRFHGBXIY-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.03
Rot. Bonds3

About 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile

2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 63341182) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID63341182
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCn1cc(S(=O)(=O)N2CCN(C(C)(C)C#N)CC2)cn1
InChIInChI=1S/C12H19N5O2S/c1-12(2,10-13)16-4-6-17(7-5-16)20(18,19)11-8-14-15(3)9-11/h8-9H,4-7H2,1-3H3
InChIKeyJQMCRIRFHGBXIY-UHFFFAOYSA-N
XLogP0.03
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetonitrile
CID 63337013
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
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2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60681226
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022437
1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
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1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022440
2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile
CID 60692955
N-methyl-2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718316
4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine
CID 91629454
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60676123
1-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 19582032
2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 103099962

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile (CID 63341182) is 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile is Cn1cc(S(=O)(=O)N2CCN(C(C)(C)C#N)CC2)cn1.
What is the InChIKey of 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is JQMCRIRFHGBXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-12(2,10-13)16-4-6-17(7-5-16)20(18,19)11-8-14-15(3)9-11/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 297.38 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 63341182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).