5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid

C14H13FN2O3 — CID 68501669

IUPAC5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid
SMILESCCc1cc(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O
InChIInChI=1S/C14H13FN2O3/c1-2-9-7-10(16-17-13(9)18)5-8-3-4-12(15)11(6-8)14(19)20/h3-4,6-7H,2,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyMQWOZNUHQKYJRZ-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.76
Rot. Bonds4

About 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid

5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid (PubChem CID 68501669) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid
PubChem CID68501669
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid
SMILESCCc1cc(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O
InChIInChI=1S/C14H13FN2O3/c1-2-9-7-10(16-17-13(9)18)5-8-3-4-12(15)11(6-8)14(19)20/h3-4,6-7H,2,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyMQWOZNUHQKYJRZ-UHFFFAOYSA-N
XLogP1.76
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid (CID 68501669) is 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid is CCc1cc(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O.
What is the InChIKey of 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is MQWOZNUHQKYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-2-9-7-10(16-17-13(9)18)5-8-3-4-12(15)11(6-8)14(19)20/h3-4,6-7H,2,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid?
5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 276.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 68501669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).