1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone

C17H16N4O4S — CID 167081119

IUPAC1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(S(=O)(=O)c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1
InChIInChI=1S/C17H16N4O4S/c1-10(22)21-8-12(9-21)26(24,25)16-7-11-6-14(19-20-17(11)18-16)13-4-2-3-5-15(13)23/h2-7,12,23H,8-9H2,1H3,(H,18,20)
InChIKeyPFHXXXOBOULKBK-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.33
Rot. Bonds3

About 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone

1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone (PubChem CID 167081119) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone
PubChem CID167081119
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(S(=O)(=O)c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1
InChIInChI=1S/C17H16N4O4S/c1-10(22)21-8-12(9-21)26(24,25)16-7-11-6-14(19-20-17(11)18-16)13-4-2-3-5-15(13)23/h2-7,12,23H,8-9H2,1H3,(H,18,20)
InChIKeyPFHXXXOBOULKBK-UHFFFAOYSA-N
XLogP1.33
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone (CID 167081119) is 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone is CC(=O)N1CC(S(=O)(=O)c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1.
What is the InChIKey of 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone?
The InChIKey is PFHXXXOBOULKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-10(22)21-8-12(9-21)26(24,25)16-7-11-6-14(19-20-17(11)18-16)13-4-2-3-5-15(13)23/h2-7,12,23H,8-9H2,1H3,(H,18,20).
What are the key properties of 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone?
1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone has a molecular weight of 372.41 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]sulfonyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 167081119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).