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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Related Compounds

2-[3-Methyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]acetic acid
CID 86775700
3,3,3-Trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773377
5,6-Dimethyl-3-oxo-2-(2,2,3,3-tetrafluoropropyl)pyridazine-4-carboxylic acid
CID 112741276
6-Oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
6-Oxo-1-(4,4,4-trifluorobutyl)pyridazine-3-carboxylic acid
CID 114695993
1-(3-Fluoropropyl)-6-oxopyridazine-3-carboxylic acid
CID 114696016
4-Methyl-2-propyl-6-(trifluoromethyl)pyridazin-3-one
CID 162611344
3-(3-Methyl-6-oxo-6H-pyridazin-1-YL)-propionic acid
CID 28924838
1-(2-Methylpropyl)-6-oxopyridazine-3-carboxylic acid
CID 43114824
3-[(1-Methyl-6-oxopyridazine-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926653
2-Methyl-3-[methyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 55008158
3-[Tert-butyl-(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 60827148

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).