2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid

C14H10BrF3N2O3 — CID 19989348

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)cnn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H10BrF3N2O3/c1-2-9-12(13(22)23)11(21)6-19-20(9)10-4-3-7(15)5-8(10)14(16,17)18/h3-6H,2H2,1H3,(H,22,23)
InChIKeyWIYSSUCEZYTYBK-UHFFFAOYSA-N
MW391.14 g/mol
LogP3.27
Rot. Bonds3

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid

2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid (PubChem CID 19989348) has the molecular formula C14H10BrF3N2O3 and a molecular weight of 391.14 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid
PubChem CID19989348
Molecular FormulaC14H10BrF3N2O3
Molecular Weight391.14 g/mol
Exact Mass389.98
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(=O)cnn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H10BrF3N2O3/c1-2-9-12(13(22)23)11(21)6-19-20(9)10-4-3-7(15)5-8(10)14(16,17)18/h3-6H,2H2,1H3,(H,22,23)
InChIKeyWIYSSUCEZYTYBK-UHFFFAOYSA-N
XLogP3.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid (CID 19989348) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid is CCc1c(C(=O)O)c(=O)cnn1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid?
The InChIKey is WIYSSUCEZYTYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2O3/c1-2-9-12(13(22)23)11(21)6-19-20(9)10-4-3-7(15)5-8(10)14(16,17)18/h3-6H,2H2,1H3,(H,22,23).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid?
2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid has a molecular weight of 391.14 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethyl-5-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 19989348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).