[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol

C13H22N4O3S — CID 79919258

IUPAC[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
SMILESCc1[nH]nc(S(=O)(=O)N2CCN3CCCCC3C2)c1CO
InChIInChI=1S/C13H22N4O3S/c1-10-12(9-18)13(15-14-10)21(19,20)17-7-6-16-5-3-2-4-11(16)8-17/h11,18H,2-9H2,1H3,(H,14,15)
InChIKeyXZRIYWNROWPNOW-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.07
Rot. Bonds3

About [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol

[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol (PubChem CID 79919258) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
PubChem CID79919258
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
SMILESCc1[nH]nc(S(=O)(=O)N2CCN3CCCCC3C2)c1CO
InChIInChI=1S/C13H22N4O3S/c1-10-12(9-18)13(15-14-10)21(19,20)17-7-6-16-5-3-2-4-11(16)8-17/h11,18H,2-9H2,1H3,(H,14,15)
InChIKeyXZRIYWNROWPNOW-UHFFFAOYSA-N
XLogP0.07
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
[5-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyrazol-4-yl]methanol
CID 79935702
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 115562747
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 60959114
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrazol-4-yl]methanol
CID 79937245
1-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine
CID 115562882
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonyl chloride
CID 115649520
(4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102728988
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 79920449
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)phenyl]methanol
CID 79937246
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]piperidine
CID 63174913
2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79919131

Frequently Asked Questions

What is the IUPAC name of [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol?
The IUPAC name of [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) is [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol.
What is the SMILES notation for [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol?
The canonical SMILES for [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol is Cc1[nH]nc(S(=O)(=O)N2CCN3CCCCC3C2)c1CO.
What is the InChIKey of [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol?
The InChIKey is XZRIYWNROWPNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-10-12(9-18)13(15-14-10)21(19,20)17-7-6-16-5-3-2-4-11(16)8-17/h11,18H,2-9H2,1H3,(H,14,15).
What are the key properties of [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol?
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol has a molecular weight of 314.41 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol is sourced from PubChem (CID 79919258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).