3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid

C9H9F3N2O3 — CID 103773377

IUPAC3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
SMILESCc1ccc(=O)n(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3/c1-5-2-3-7(15)14(13-5)4-6(8(16)17)9(10,11)12/h2-3,6H,4H2,1H3,(H,16,17)
InChIKeyNSDFECJVAXJTDM-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.81
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid (PubChem CID 103773377) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
PubChem CID103773377
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
SMILESCc1ccc(=O)n(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O3/c1-5-2-3-7(15)14(13-5)4-6(8(16)17)9(10,11)12/h2-3,6H,4H2,1H3,(H,16,17)
InChIKeyNSDFECJVAXJTDM-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,6-Dihydro-6-oxo-1-propyl-3-pyridazinecarboxylic acid
CID 2119245
1-Butyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 1965473
2-[(1-Methyl-6-oxopyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990612
2-[3-Methyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]acetic acid
CID 86775700
3-[3-Methyl-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]propanoic acid
CID 86775701
3,3,3-Trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773375
6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazine-3-carboxylic acid
CID 114695794
6-Oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridazine-3-carboxylic acid
CID 114695822
1-(2,2-Difluoroethyl)-6-oxopyridazine-3-carboxylic acid
CID 114695861
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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid (CID 103773377) is 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid is Cc1ccc(=O)n(CC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid?
The InChIKey is NSDFECJVAXJTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-5-2-3-7(15)14(13-5)4-6(8(16)17)9(10,11)12/h2-3,6H,4H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid has a molecular weight of 250.18 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 103773377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).