2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole

C11H11N3O2S — CID 55049245

IUPAC2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole
SMILESO=S(=O)(c1cn[nH]c1)N1Cc2ccccc2C1
InChIInChI=1S/C11H11N3O2S/c15-17(16,11-5-12-13-6-11)14-7-9-3-1-2-4-10(9)8-14/h1-6H,7-8H2,(H,12,13)
InChIKeyFDPKEHFVUJKPAS-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.11
Rot. Bonds2

About 2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole

2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole (PubChem CID 55049245) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole
PubChem CID55049245
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole
SMILESO=S(=O)(c1cn[nH]c1)N1Cc2ccccc2C1
InChIInChI=1S/C11H11N3O2S/c15-17(16,11-5-12-13-6-11)14-7-9-3-1-2-4-10(9)8-14/h1-6H,7-8H2,(H,12,13)
InChIKeyFDPKEHFVUJKPAS-UHFFFAOYSA-N
XLogP1.11
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.11
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)-1,3-dihydroisoindole?
The IUPAC name of 2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole (CID 55049245) is 2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole is O=S(=O)(c1cn[nH]c1)N1Cc2ccccc2C1.
What is the InChIKey of 2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole?
The InChIKey is FDPKEHFVUJKPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-17(16,11-5-12-13-6-11)14-7-9-3-1-2-4-10(9)8-14/h1-6H,7-8H2,(H,12,13).
What are the key properties of 2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole?
2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole has a molecular weight of 249.30 g/mol, XLogP of 1.11, 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)-1,3-dihydroisoindole is sourced from PubChem (CID 55049245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).