2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C13H22N4O2S — CID 60959114

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C13H22N4O2S/c1-10-13(11(2)15-14-10)20(18,19)17-8-7-16-6-4-3-5-12(16)9-17/h12H,3-9H2,1-2H3,(H,14,15)
InChIKeyPUKATDZVGQTBNN-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.89
Rot. Bonds2

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 60959114) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID60959114
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C13H22N4O2S/c1-10-13(11(2)15-14-10)20(18,19)17-8-7-16-6-4-3-5-12(16)9-17/h12H,3-9H2,1-2H3,(H,14,15)
InChIKeyPUKATDZVGQTBNN-UHFFFAOYSA-N
XLogP0.89
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 79919948
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 79919258
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]ethanone
CID 63845404
cyclohexyl-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 110328647
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
N-cyclopentyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335763
3-chloro-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine
CID 102962583
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidin-3-ol
CID 103914983
3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 126947247
methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 115536279

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 60959114) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN2CCCCC2C1.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is PUKATDZVGQTBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-10-13(11(2)15-14-10)20(18,19)17-8-7-16-6-4-3-5-12(16)9-17/h12H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 298.41 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 60959114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).