1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide

C12H17F3N4O2 — CID 55712911

IUPAC1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide
SMILESCN(CCCNC(=O)c1ccc(=O)n(C)n1)CC(F)(F)F
InChIInChI=1S/C12H17F3N4O2/c1-18(8-12(13,14)15)7-3-6-16-11(21)9-4-5-10(20)19(2)17-9/h4-5H,3,6-8H2,1-2H3,(H,16,21)
InChIKeyHNWQTPMAUQULLI-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.39
Rot. Bonds6

About 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide

1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide (PubChem CID 55712911) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide
PubChem CID55712911
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide
SMILESCN(CCCNC(=O)c1ccc(=O)n(C)n1)CC(F)(F)F
InChIInChI=1S/C12H17F3N4O2/c1-18(8-12(13,14)15)7-3-6-16-11(21)9-4-5-10(20)19(2)17-9/h4-5H,3,6-8H2,1-2H3,(H,16,21)
InChIKeyHNWQTPMAUQULLI-UHFFFAOYSA-N
XLogP0.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide (CID 55712911) is 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide is CN(CCCNC(=O)c1ccc(=O)n(C)n1)CC(F)(F)F.
What is the InChIKey of 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is HNWQTPMAUQULLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-18(8-12(13,14)15)7-3-6-16-11(21)9-4-5-10(20)19(2)17-9/h4-5H,3,6-8H2,1-2H3,(H,16,21).
What are the key properties of 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide?
1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 306.29 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55712911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).