[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

C13H22N4O3S — CID 79935702

IUPAC[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
SMILESCc1[nH]nc(S(=O)(=O)N2CC3CCCN3CC2C)c1CO
InChIInChI=1S/C13H22N4O3S/c1-9-6-16-5-3-4-11(16)7-17(9)21(19,20)13-12(8-18)10(2)14-15-13/h9,11,18H,3-8H2,1-2H3,(H,14,15)
InChIKeyRPGQKRAWNITTGY-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.07
Rot. Bonds3

About [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

[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 (PubChem CID 79935702) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID79935702
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name[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
SMILESCc1[nH]nc(S(=O)(=O)N2CC3CCCN3CC2C)c1CO
InChIInChI=1S/C13H22N4O3S/c1-9-6-16-5-3-4-11(16)7-17(9)21(19,20)13-12(8-18)10(2)14-15-13/h9,11,18H,3-8H2,1-2H3,(H,14,15)
InChIKeyRPGQKRAWNITTGY-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

Analyze [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 with MolForge

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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]methanol
CID 79919258
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 115562747
[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
2-chloro-4-methyl-5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1,3-thiazole
CID 79477565
(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
4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
CID 79941038
(3R,8aR)-3-methyl-2-propylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425480
2-(2,6-difluorophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71931391
[1-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]piperidin-3-yl]methanol
CID 79935038
5-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
CID 79928713
2-(2-bromo-4-methylphenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78959685
3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one
CID 79946198

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1[nH]nc(S(=O)(=O)N2CC3CCCN3CC2C)c1CO.
What is the InChIKey of [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?
The InChIKey is RPGQKRAWNITTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-9-6-16-5-3-4-11(16)7-17(9)21(19,20)13-12(8-18)10(2)14-15-13/h9,11,18H,3-8H2,1-2H3,(H,14,15).
What are the key properties of [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?
[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 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 [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 is sourced from PubChem (CID 79935702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).