4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol

C16H16N2O3S — CID 19759122

IUPAC4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol
SMILESCC(C)c1cn2ncccc2c1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C16H16N2O3S/c1-11(2)14-10-18-15(4-3-9-17-18)16(14)22(20,21)13-7-5-12(19)6-8-13/h3-11,19H,1-2H3
InChIKeyAJLMCONMCUKXQJ-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.00
Rot. Bonds3

About 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol

4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol (PubChem CID 19759122) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol.

Molecular Properties

Compound Name4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol
PubChem CID19759122
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol
SMILESCC(C)c1cn2ncccc2c1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C16H16N2O3S/c1-11(2)14-10-18-15(4-3-9-17-18)16(14)22(20,21)13-7-5-12(19)6-8-13/h3-11,19H,1-2H3
InChIKeyAJLMCONMCUKXQJ-UHFFFAOYSA-N
XLogP3.00
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol?
The IUPAC name of 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol (CID 19759122) is 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol.
What is the SMILES notation for 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol?
The canonical SMILES for 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol is CC(C)c1cn2ncccc2c1S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol?
The InChIKey is AJLMCONMCUKXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-11(2)14-10-18-15(4-3-9-17-18)16(14)22(20,21)13-7-5-12(19)6-8-13/h3-11,19H,1-2H3.
What are the key properties of 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol?
4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol has a molecular weight of 316.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propan-2-ylpyrrolo[1,2-b]pyridazin-5-yl)sulfonylphenol is sourced from PubChem (CID 19759122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).