5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid

C12H16F3N3O2 — CID 62702859

IUPAC5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid
SMILESCc1nnc(N(CC(F)(F)F)C(C)C)c(C(=O)O)c1C
InChIInChI=1S/C12H16F3N3O2/c1-6(2)18(5-12(13,14)15)10-9(11(19)20)7(3)8(4)16-17-10/h6H,5H2,1-4H3,(H,19,20)
InChIKeyPLIHCOQTQFASEJ-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.57
Rot. Bonds4

About 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid

5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid (PubChem CID 62702859) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid
PubChem CID62702859
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid
SMILESCc1nnc(N(CC(F)(F)F)C(C)C)c(C(=O)O)c1C
InChIInChI=1S/C12H16F3N3O2/c1-6(2)18(5-12(13,14)15)10-9(11(19)20)7(3)8(4)16-17-10/h6H,5H2,1-4H3,(H,19,20)
InChIKeyPLIHCOQTQFASEJ-UHFFFAOYSA-N
XLogP2.57
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid (CID 62702859) is 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid is Cc1nnc(N(CC(F)(F)F)C(C)C)c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid?
The InChIKey is PLIHCOQTQFASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-6(2)18(5-12(13,14)15)10-9(11(19)20)7(3)8(4)16-17-10/h6H,5H2,1-4H3,(H,19,20).
What are the key properties of 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid?
5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyridazine-4-carboxylic acid is sourced from PubChem (CID 62702859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).