3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole

C18H17N3O2S — CID 45487442

IUPAC3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1
InChIInChI=1S/C18H17N3O2S/c1-24(22,23)14-9-7-13(8-10-14)17-16-6-4-12-21(16)20-18(17)15-5-2-3-11-19-15/h2-3,5,7-11H,4,6,12H2,1H3
InChIKeyNGZWILLIUBZZGS-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.96
Rot. Bonds3

About 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole

3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole (PubChem CID 45487442) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
PubChem CID45487442
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1
InChIInChI=1S/C18H17N3O2S/c1-24(22,23)14-9-7-13(8-10-14)17-16-6-4-12-21(16)20-18(17)15-5-2-3-11-19-15/h2-3,5,7-11H,4,6,12H2,1H3
InChIKeyNGZWILLIUBZZGS-UHFFFAOYSA-N
XLogP2.96
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The IUPAC name of 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole (CID 45487442) is 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole is CS(=O)(=O)c1ccc(-c2c(-c3ccccn3)nn3c2CCC3)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
The InChIKey is NGZWILLIUBZZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-24(22,23)14-9-7-13(8-10-14)17-16-6-4-12-21(16)20-18(17)15-5-2-3-11-19-15/h2-3,5,7-11H,4,6,12H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole?
3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole has a molecular weight of 339.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole is sourced from PubChem (CID 45487442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).