(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C13H22N4O2S — CID 125253745

IUPAC(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCn1cc(CN2CCC[C@H]3CN(S(C)(=O)=O)C[C@H]32)cn1
InChIInChI=1S/C13H22N4O2S/c1-15-7-11(6-14-15)8-16-5-3-4-12-9-17(10-13(12)16)20(2,18)19/h6-7,12-13H,3-5,8-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyANVKRFQGDVSZJQ-QWHCGFSZSA-N
MW298.41 g/mol
LogP0.28
Rot. Bonds3

About (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 125253745) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID125253745
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCn1cc(CN2CCC[C@H]3CN(S(C)(=O)=O)C[C@H]32)cn1
InChIInChI=1S/C13H22N4O2S/c1-15-7-11(6-14-15)8-16-5-3-4-12-9-17(10-13(12)16)20(2,18)19/h6-7,12-13H,3-5,8-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyANVKRFQGDVSZJQ-QWHCGFSZSA-N
XLogP0.28
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 125253745) is (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is Cn1cc(CN2CCC[C@H]3CN(S(C)(=O)=O)C[C@H]32)cn1.
What is the InChIKey of (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is ANVKRFQGDVSZJQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-15-7-11(6-14-15)8-16-5-3-4-12-9-17(10-13(12)16)20(2,18)19/h6-7,12-13H,3-5,8-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 298.41 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 125253745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).