2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid

C7H5F3N2O3 — CID 117127664

IUPAC2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCn1ncc(C(F)(F)F)c(C(=O)O)c1=O
InChIInChI=1S/C7H5F3N2O3/c1-12-5(13)4(6(14)15)3(2-11-12)7(8,9)10/h2H,1H3,(H,14,15)
InChIKeyCQKJICQKJWANAP-UHFFFAOYSA-N
MW222.12 g/mol
LogP0.50
Rot. Bonds1

About 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid

2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid (PubChem CID 117127664) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid
PubChem CID117127664
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Name2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid
SMILESCn1ncc(C(F)(F)F)c(C(=O)O)c1=O
InChIInChI=1S/C7H5F3N2O3/c1-12-5(13)4(6(14)15)3(2-11-12)7(8,9)10/h2H,1H3,(H,14,15)
InChIKeyCQKJICQKJWANAP-UHFFFAOYSA-N
XLogP0.50
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid (CID 117127664) is 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid is Cn1ncc(C(F)(F)F)c(C(=O)O)c1=O.
What is the InChIKey of 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid?
The InChIKey is CQKJICQKJWANAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c1-12-5(13)4(6(14)15)3(2-11-12)7(8,9)10/h2H,1H3,(H,14,15).
What are the key properties of 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid?
2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid has a molecular weight of 222.12 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 117127664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).