6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one

C23H23FN2O3 — CID 67920745

IUPAC6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(C(=Cc2ccc(F)cc2)C2CC(O)CC(=O)O2)cnn2cccc12
InChIInChI=1S/C23H23FN2O3/c1-14(2)23-19(13-25-26-9-3-4-20(23)26)18(10-15-5-7-16(24)8-6-15)21-11-17(27)12-22(28)29-21/h3-10,13-14,17,21,27H,11-12H2,1-2H3
InChIKeyJNNLHBORQQKRKA-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.20
Rot. Bonds4

About 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one

6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one (PubChem CID 67920745) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one
PubChem CID67920745
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(C(=Cc2ccc(F)cc2)C2CC(O)CC(=O)O2)cnn2cccc12
InChIInChI=1S/C23H23FN2O3/c1-14(2)23-19(13-25-26-9-3-4-20(23)26)18(10-15-5-7-16(24)8-6-15)21-11-17(27)12-22(28)29-21/h3-10,13-14,17,21,27H,11-12H2,1-2H3
InChIKeyJNNLHBORQQKRKA-UHFFFAOYSA-N
XLogP4.20
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one (CID 67920745) is 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one is CC(C)c1c(C(=Cc2ccc(F)cc2)C2CC(O)CC(=O)O2)cnn2cccc12.
What is the InChIKey of 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is JNNLHBORQQKRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-14(2)23-19(13-25-26-9-3-4-20(23)26)18(10-15-5-7-16(24)8-6-15)21-11-17(27)12-22(28)29-21/h3-10,13-14,17,21,27H,11-12H2,1-2H3.
What are the key properties of 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one?
6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 394.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)-1-(4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl)ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67920745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).