3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate

C13H10FN2O3- — CID 6930025

IUPAC3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate
SMILESO=C([O-])CCn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C13H11FN2O3/c14-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-13(18)19/h1-6H,7-8H2,(H,18,19)/p-1
InChIKeyNZCWSVNDWPYQNJ-UHFFFAOYSA-M
MW261.23 g/mol
LogP0.19
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate

3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate (PubChem CID 6930025) has the molecular formula C13H10FN2O3- and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate
PubChem CID6930025
Molecular FormulaC13H10FN2O3-
Molecular Weight261.23 g/mol
Exact Mass261.07
IUPAC Name3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate
SMILESO=C([O-])CCn1nc(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C13H11FN2O3/c14-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-13(18)19/h1-6H,7-8H2,(H,18,19)/p-1
InChIKeyNZCWSVNDWPYQNJ-UHFFFAOYSA-M
XLogP0.19
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate?
The IUPAC name of 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate (CID 6930025) is 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate?
The canonical SMILES for 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate is O=C([O-])CCn1nc(-c2ccc(F)cc2)ccc1=O.
What is the InChIKey of 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate?
The InChIKey is NZCWSVNDWPYQNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11FN2O3/c14-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-13(18)19/h1-6H,7-8H2,(H,18,19)/p-1.
What are the key properties of 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate?
3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate has a molecular weight of 261.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanoate is sourced from PubChem (CID 6930025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).