2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C12H19N3O2S — CID 47267413

IUPAC2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1cn[nH]c1)N1CCC2CCCCC2C1
InChIInChI=1S/C12H19N3O2S/c16-18(17,12-7-13-14-8-12)15-6-5-10-3-1-2-4-11(10)9-15/h7-8,10-11H,1-6,9H2,(H,13,14)
InChIKeyKPXUSXCMIRIAFJ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.61
Rot. Bonds2

About 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 47267413) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID47267413
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1cn[nH]c1)N1CCC2CCCCC2C1
InChIInChI=1S/C12H19N3O2S/c16-18(17,12-7-13-14-8-12)15-6-5-10-3-1-2-4-11(10)9-15/h7-8,10-11H,1-6,9H2,(H,13,14)
InChIKeyKPXUSXCMIRIAFJ-UHFFFAOYSA-N
XLogP1.61
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 47267413) is 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=S(=O)(c1cn[nH]c1)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is KPXUSXCMIRIAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c16-18(17,12-7-13-14-8-12)15-6-5-10-3-1-2-4-11(10)9-15/h7-8,10-11H,1-6,9H2,(H,13,14).
What are the key properties of 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 269.37 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 47267413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).