2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid

C10H11F3N2O4 — CID 103773381

IUPAC2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1c(C)c(=O)n(CC(C(=O)O)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H11F3N2O4/c1-4-5(2)8(17)15(14-7(4)16)3-6(9(18)19)10(11,12)13/h6H,3H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyYSFKYAYODFBFCP-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.42
Rot. Bonds3

About 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103773381) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103773381
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1c(C)c(=O)n(CC(C(=O)O)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H11F3N2O4/c1-4-5(2)8(17)15(14-7(4)16)3-6(9(18)19)10(11,12)13/h6H,3H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyYSFKYAYODFBFCP-UHFFFAOYSA-N
XLogP0.42
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid with MolForge

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Related Compounds

2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 103773353
3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
CID 60773694
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
CID 63270727
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
CID 63271170
2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]prop-2-enoic acid
CID 64114391
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
CID 79629867

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 103773381) is 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid is Cc1c(C)c(=O)n(CC(C(=O)O)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is YSFKYAYODFBFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-4-5(2)8(17)15(14-7(4)16)3-6(9(18)19)10(11,12)13/h6H,3H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 280.20 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103773381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).