(4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H20N4O2S — CID 102681096

IUPAC(4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H20N4O2S/c1-8-12(9(2)15-14-8)19(17,18)16-6-10-4-3-5-13-11(10)7-16/h10-11,13H,3-7H2,1-2H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyPHVYTETVWQIMCG-WDEREUQCSA-N
MW284.38 g/mol
LogP0.40
Rot. Bonds2

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

(4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681096) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681096
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name(4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H20N4O2S/c1-8-12(9(2)15-14-8)19(17,18)16-6-10-4-3-5-13-11(10)7-16/h10-11,13H,3-7H2,1-2H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyPHVYTETVWQIMCG-WDEREUQCSA-N
XLogP0.40
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-pyrrolidin-2-ylpiperidine
CID 63256596
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,6-dimethylmorpholine
CID 16767831
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole
CID 103536788
(4aS,7aS)-6-(2,4,6-trifluorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681109
(6R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-methylpiperazin-2-one
CID 131922749
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(pyrrolidin-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119514471
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 102683128
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932019
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721365
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

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681096) is (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is PHVYTETVWQIMCG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8-12(9(2)15-14-8)19(17,18)16-6-10-4-3-5-13-11(10)7-16/h10-11,13H,3-7H2,1-2H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 284.38 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).