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

C15H12F4N2O3 — CID 68504288

IUPAC5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid
SMILESCCc1c(C(F)(F)F)c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O
InChIInChI=1S/C15H12F4N2O3/c1-2-8-12(15(17,18)19)11(20-21-13(8)22)6-7-3-4-10(16)9(5-7)14(23)24/h3-5H,2,6H2,1H3,(H,21,22)(H,23,24)
InChIKeyGRJVEIQYZSSOSL-UHFFFAOYSA-N
MW344.26 g/mol
LogP2.78
Rot. Bonds4

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

5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid (PubChem CID 68504288) has the molecular formula C15H12F4N2O3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid
PubChem CID68504288
Molecular FormulaC15H12F4N2O3
Molecular Weight344.26 g/mol
Exact Mass344.08
IUPAC Name5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid
SMILESCCc1c(C(F)(F)F)c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O
InChIInChI=1S/C15H12F4N2O3/c1-2-8-12(15(17,18)19)11(20-21-13(8)22)6-7-3-4-10(16)9(5-7)14(23)24/h3-5H,2,6H2,1H3,(H,21,22)(H,23,24)
InChIKeyGRJVEIQYZSSOSL-UHFFFAOYSA-N
XLogP2.78
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 87477708
2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid
CID 86646547
3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-methyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171930250
[4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate
CID 90727857
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
3-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171930249
4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757

Frequently Asked Questions

What is the IUPAC name of 5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid (CID 68504288) is 5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid is CCc1c(C(F)(F)F)c(Cc2ccc(F)c(C(=O)O)c2)n[nH]c1=O.
What is the InChIKey of 5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is GRJVEIQYZSSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O3/c1-2-8-12(15(17,18)19)11(20-21-13(8)22)6-7-3-4-10(16)9(5-7)14(23)24/h3-5H,2,6H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid?
5-[[5-ethyl-6-oxo-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 344.26 g/mol, XLogP of 2.78, 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-4-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 68504288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).