5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid

C11H14F3N3O2 — CID 80517701

IUPAC5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid
SMILESCCc1nnc(NCC(F)(F)F)c(C(=O)O)c1CC
InChIInChI=1S/C11H14F3N3O2/c1-3-6-7(4-2)16-17-9(8(6)10(18)19)15-5-11(12,13)14/h3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyJIXBCWNRVCPSSU-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.27
Rot. Bonds5

About 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid

5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid (PubChem CID 80517701) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid
PubChem CID80517701
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid
SMILESCCc1nnc(NCC(F)(F)F)c(C(=O)O)c1CC
InChIInChI=1S/C11H14F3N3O2/c1-3-6-7(4-2)16-17-9(8(6)10(18)19)15-5-11(12,13)14/h3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyJIXBCWNRVCPSSU-UHFFFAOYSA-N
XLogP2.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid (CID 80517701) is 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid is CCc1nnc(NCC(F)(F)F)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid?
The InChIKey is JIXBCWNRVCPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-3-6-7(4-2)16-17-9(8(6)10(18)19)15-5-11(12,13)14/h3-5H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid?
5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).