4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid

C12H7F3N2O3 — CID 63951618

IUPAC4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(C(F)(F)F)cc2)ccc1=O
InChIInChI=1S/C12H7F3N2O3/c13-12(14,15)7-1-3-8(4-2-7)17-6-5-9(18)10(16-17)11(19)20/h1-6H,(H,19,20)
InChIKeyOKTHPRVGIHSNNF-UHFFFAOYSA-N
MW284.19 g/mol
LogP1.95
Rot. Bonds2

About 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid

4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid (PubChem CID 63951618) has the molecular formula C12H7F3N2O3 and a molecular weight of 284.19 g/mol. Its IUPAC name is 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
PubChem CID63951618
Molecular FormulaC12H7F3N2O3
Molecular Weight284.19 g/mol
Exact Mass284.04
IUPAC Name4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(C(F)(F)F)cc2)ccc1=O
InChIInChI=1S/C12H7F3N2O3/c13-12(14,15)7-1-3-8(4-2-7)17-6-5-9(18)10(16-17)11(19)20/h1-6H,(H,19,20)
InChIKeyOKTHPRVGIHSNNF-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 51042763
4-oxo-1-(4-propan-2-yloxyphenyl)pyridazine-3-carboxylic acid
CID 63952012
1-(4-bromo-3-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 65437037
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 18802040
3-(1-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479691
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344
1-phenyl-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 16719924
1-(2-ethylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951805
N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436171
4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 66477568

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The IUPAC name of 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid (CID 63951618) is 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid is O=C(O)c1nn(-c2ccc(C(F)(F)F)cc2)ccc1=O.
What is the InChIKey of 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The InChIKey is OKTHPRVGIHSNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3/c13-12(14,15)7-1-3-8(4-2-7)17-6-5-9(18)10(16-17)11(19)20/h1-6H,(H,19,20).
What are the key properties of 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid has a molecular weight of 284.19 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 63951618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).