5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid

C15H15FN2O3 — CID 57431059

IUPAC5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid
SMILESCCc1c(C)c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O
InChIInChI=1S/C15H15FN2O3/c1-3-10-8(2)13(17-18-14(10)19)7-9-4-5-12(16)11(6-9)15(20)21/h4-6H,3,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOIFCBLWFGVUYFJ-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.07
Rot. Bonds4

About 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid

5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid (PubChem CID 57431059) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid
PubChem CID57431059
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid
SMILESCCc1c(C)c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O
InChIInChI=1S/C15H15FN2O3/c1-3-10-8(2)13(17-18-14(10)19)7-9-4-5-12(16)11(6-9)15(20)21/h4-6H,3,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOIFCBLWFGVUYFJ-UHFFFAOYSA-N
XLogP2.07
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid (CID 57431059) is 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid is CCc1c(C)c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O.
What is the InChIKey of 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is OIFCBLWFGVUYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-3-10-8(2)13(17-18-14(10)19)7-9-4-5-12(16)11(6-9)15(20)21/h4-6H,3,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid?
5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 57431059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).