5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile

C12H20N6O2S — CID 102796697

IUPAC5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
SMILESCCS(=O)(=O)CCn1nc(N2CCNCC2)c(C#N)c1N
InChIInChI=1S/C12H20N6O2S/c1-2-21(19,20)8-7-18-11(14)10(9-13)12(16-18)17-5-3-15-4-6-17/h15H,2-8,14H2,1H3
InChIKeyHRXAOHNZVCRXIG-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.82
Rot. Bonds5

About 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile

5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile (PubChem CID 102796697) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
PubChem CID102796697
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
SMILESCCS(=O)(=O)CCn1nc(N2CCNCC2)c(C#N)c1N
InChIInChI=1S/C12H20N6O2S/c1-2-21(19,20)8-7-18-11(14)10(9-13)12(16-18)17-5-3-15-4-6-17/h15H,2-8,14H2,1H3
InChIKeyHRXAOHNZVCRXIG-UHFFFAOYSA-N
XLogP-0.82
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-(2-hydroxyethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile
CID 102795336
5-amino-3-(1,4-diazepan-1-yl)-1-(3-methylbutyl)pyrazole-4-carbonitrile
CID 102796236
5-amino-3-(1,4-diazepan-1-yl)-1-methylpyrazole-4-carbonitrile
CID 102795417
5-amino-3-(3-aminopyrrolidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796652
5-amino-3-(3-hydroxypiperidin-1-yl)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796673
5-amino-3-[ethyl(methyl)amino]-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796667
5-amino-1-[2-(dimethylamino)ethyl]-3-(4-methylpiperidin-1-yl)pyrazole-4-carbonitrile
CID 102796348
methyl 5-amino-3-piperazin-1-yl-1-propylpyrazole-4-carboxylate
CID 102808721
5-amino-1-(1-cyclopropylethyl)-3-(1,4-diazepan-1-yl)pyrazole-4-carbonitrile
CID 102796207
5-amino-3-(4-aminopiperidin-1-yl)-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 102795684
5-amino-1-(2-hydroxyethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]pyrazole-4-carbonitrile
CID 102795329
5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796672

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile (CID 102796697) is 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile is CCS(=O)(=O)CCn1nc(N2CCNCC2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile?
The InChIKey is HRXAOHNZVCRXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-2-21(19,20)8-7-18-11(14)10(9-13)12(16-18)17-5-3-15-4-6-17/h15H,2-8,14H2,1H3.
What are the key properties of 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile?
5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile has a molecular weight of 312.40 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-ethylsulfonylethyl)-3-piperazin-1-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 102796697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).