3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid

C9H9F3N2O3 — CID 86775701

IUPAC3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(=O)n(CCC(=O)O)n1
InChIInChI=1S/C9H9F3N2O3/c1-5-4-6(9(10,11)12)8(17)14(13-5)3-2-7(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyZIDBHBIGTYQDSZ-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.05
Rot. Bonds3

About 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid

3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid (PubChem CID 86775701) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid
PubChem CID86775701
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(=O)n(CCC(=O)O)n1
InChIInChI=1S/C9H9F3N2O3/c1-5-4-6(9(10,11)12)8(17)14(13-5)3-2-7(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyZIDBHBIGTYQDSZ-UHFFFAOYSA-N
XLogP1.05
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid (CID 86775701) is 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid is Cc1cc(C(F)(F)F)c(=O)n(CCC(=O)O)n1.
What is the InChIKey of 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid?
The InChIKey is ZIDBHBIGTYQDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-5-4-6(9(10,11)12)8(17)14(13-5)3-2-7(15)16/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid?
3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid has a molecular weight of 250.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]propanoic acid is sourced from PubChem (CID 86775701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).