1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C10H16N4O2S — CID 102680697

IUPAC1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(c1cn[nH]c1)N1CCCC2CNCC21
InChIInChI=1S/C10H16N4O2S/c15-17(16,9-5-12-13-6-9)14-3-1-2-8-4-11-7-10(8)14/h5-6,8,10-11H,1-4,7H2,(H,12,13)
InChIKeyWOOALYOOHKPTPK-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.22
Rot. Bonds2

About 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102680697) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102680697
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=S(=O)(c1cn[nH]c1)N1CCCC2CNCC21
InChIInChI=1S/C10H16N4O2S/c15-17(16,9-5-12-13-6-9)14-3-1-2-8-4-11-7-10(8)14/h5-6,8,10-11H,1-4,7H2,(H,12,13)
InChIKeyWOOALYOOHKPTPK-UHFFFAOYSA-N
XLogP-0.22
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102680697) is 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is O=S(=O)(c1cn[nH]c1)N1CCCC2CNCC21.
What is the InChIKey of 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is WOOALYOOHKPTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c15-17(16,9-5-12-13-6-9)14-3-1-2-8-4-11-7-10(8)14/h5-6,8,10-11H,1-4,7H2,(H,12,13).
What are the key properties of 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 256.33 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102680697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).