6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid

C8H7F3N2O3 — CID 114695937

IUPAC6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)3-4-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16)
InChIKeyGZVZNLKDBWMHIN-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.89
Rot. Bonds3

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

6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid (PubChem CID 114695937) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
PubChem CID114695937
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCC(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)3-4-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16)
InChIKeyGZVZNLKDBWMHIN-UHFFFAOYSA-N
XLogP0.89
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804
1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114695976
1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 114696003
1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid
CID 107007570
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
6-oxo-1-prop-2-enylpyridazine-3-carboxylic acid
CID 130170703
1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 106453912
1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 84605285
1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114696008
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 106438934
1-(3,3,3-trifluoropropyl)indazole-3-carboxylic acid
CID 64566513

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid (CID 114695937) is 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCC(F)(F)F)n1.
What is the InChIKey of 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid?
The InChIKey is GZVZNLKDBWMHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)3-4-13-6(14)2-1-5(12-13)7(15)16/h1-2H,3-4H2,(H,15,16).
What are the key properties of 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid?
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid has a molecular weight of 236.15 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid is sourced from PubChem (CID 114695937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).