4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one

C9H11ClF3N3O — CID 104854560

IUPAC4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
SMILESCC(CC(F)(F)F)Nc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C9H11ClF3N3O/c1-5(3-9(11,12)13)15-6-4-14-16(2)8(17)7(6)10/h4-5,15H,3H2,1-2H3
InChIKeyRABUPWNJEHBTMY-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.19
Rot. Bonds3

About 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one

4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one (PubChem CID 104854560) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
PubChem CID104854560
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
SMILESCC(CC(F)(F)F)Nc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C9H11ClF3N3O/c1-5(3-9(11,12)13)15-6-4-14-16(2)8(17)7(6)10/h4-5,15H,3H2,1-2H3
InChIKeyRABUPWNJEHBTMY-UHFFFAOYSA-N
XLogP2.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one (CID 104854560) is 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one is CC(CC(F)(F)F)Nc1cnn(C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one?
The InChIKey is RABUPWNJEHBTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-5(3-9(11,12)13)15-6-4-14-16(2)8(17)7(6)10/h4-5,15H,3H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one?
4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one has a molecular weight of 269.65 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 104854560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).