6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid

C9H9F3N2O3 — CID 114695993

IUPAC6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)4-1-5-14-7(15)3-2-6(13-14)8(16)17/h2-3H,1,4-5H2,(H,16,17)
InChIKeyXQGVYNMPERFXCT-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.28
Rot. Bonds4

About 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid

6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid (PubChem CID 114695993) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid
PubChem CID114695993
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)4-1-5-14-7(15)3-2-6(13-14)8(16)17/h2-3H,1,4-5H2,(H,16,17)
InChIKeyXQGVYNMPERFXCT-UHFFFAOYSA-N
XLogP1.28
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-Dihydro-6-oxo-1-propyl-3-pyridazinecarboxylic acid
CID 2119245
1-Butyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 1965473
1-(2-Fluoroethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 114696025
Methyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate
CID 139512250
1-Ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 2084045
2,2-Difluoroethyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 53597680
2-[(1-Methyl-6-oxopyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990612
3-[3-Methyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]propanoic acid
CID 86775701
3,3,3-Trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773377
6-Oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid
CID 106705203
1-[(3,3-Difluorocyclohexyl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114224216
6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazine-3-carboxylic acid
CID 114695794

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid (CID 114695993) is 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCCC(F)(F)F)n1.
What is the InChIKey of 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid?
The InChIKey is XQGVYNMPERFXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)4-1-5-14-7(15)3-2-6(13-14)8(16)17/h2-3H,1,4-5H2,(H,16,17).
What are the key properties of 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid?
6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid has a molecular weight of 250.18 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid is sourced from PubChem (CID 114695993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).