5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid

C16H13F3N2O4 — CID 70401102

IUPAC5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
SMILESCCc1c(C(C)=O)c(=O)c(C(=O)O)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2O4/c1-3-11-12(8(2)22)14(23)13(15(24)25)20-21(11)10-6-4-9(5-7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,24,25)
InChIKeyBFSKWGUNQYLAKN-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.71
Rot. Bonds4

About 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid

5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid (PubChem CID 70401102) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
PubChem CID70401102
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
SMILESCCc1c(C(C)=O)c(=O)c(C(=O)O)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13F3N2O4/c1-3-11-12(8(2)22)14(23)13(15(24)25)20-21(11)10-6-4-9(5-7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,24,25)
InChIKeyBFSKWGUNQYLAKN-UHFFFAOYSA-N
XLogP2.71
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-4-oxo-1-phenyl-5-propanoylpyridazine-3-carboxylic acid
CID 70472952
potassium 5-acetyl-1-(4-chlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylate
CID 70517969
1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid
CID 70473116
5-bromo-1-(4-chlorophenyl)-6-ethyl-4-oxopyridazine-3-carboxylic acid
CID 19806948
dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate
CID 14031206
4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 63951618
potassium 5-acetyl-6-ethyl-1-(2-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 70518172
5-ethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 75355917
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
6-ethyl-1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 19806953
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid
CID 46003705

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The IUPAC name of 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid (CID 70401102) is 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid is CCc1c(C(C)=O)c(=O)c(C(=O)O)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The InChIKey is BFSKWGUNQYLAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c1-3-11-12(8(2)22)14(23)13(15(24)25)20-21(11)10-6-4-9(5-7-10)16(17,18)19/h4-7H,3H2,1-2H3,(H,24,25).
What are the key properties of 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid has a molecular weight of 354.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-ethyl-4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 70401102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).