3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid

C12H12F3N3O3 — CID 25248233

IUPAC3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid
SMILESCc1c2c(C(F)(F)F)cc(=O)n(CCC(=O)O)c2nn1C
InChIInChI=1S/C12H12F3N3O3/c1-6-10-7(12(13,14)15)5-8(19)18(4-3-9(20)21)11(10)16-17(6)2/h5H,3-4H2,1-2H3,(H,20,21)
InChIKeyCBKFTKOZRPVHSW-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.54
Rot. Bonds3

About 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid

3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid (PubChem CID 25248233) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid
PubChem CID25248233
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid
SMILESCc1c2c(C(F)(F)F)cc(=O)n(CCC(=O)O)c2nn1C
InChIInChI=1S/C12H12F3N3O3/c1-6-10-7(12(13,14)15)5-8(19)18(4-3-9(20)21)11(10)16-17(6)2/h5H,3-4H2,1-2H3,(H,20,21)
InChIKeyCBKFTKOZRPVHSW-UHFFFAOYSA-N
XLogP1.54
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethyl-6-oxopyrazolo[3,4-b]pyridin-7-yl)propanoic acid
CID 25248232
3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 81319391
3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 79366215
2-[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]-N-(2-phenylethyl)acetamide
CID 20944248
3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid
CID 2366722
2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
CID 25247865
3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid
CID 21264851
3-(4-methyl-6-oxo-1H-pyrazolo[5,4-b]pyridin-7-yl)propanoic acid
CID 84724755
3-[3-(1,5-dimethylpyrazol-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
CID 50974624
N-[(4-fluorophenyl)methyl]-2-[1-methyl-6-oxo-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 22575910
2-methyl-3-oxo-5-(trifluoromethyl)pyridazine-4-carboxylic acid
CID 117127664
3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid (CID 25248233) is 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid is Cc1c2c(C(F)(F)F)cc(=O)n(CCC(=O)O)c2nn1C.
What is the InChIKey of 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid?
The InChIKey is CBKFTKOZRPVHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-6-10-7(12(13,14)15)5-8(19)18(4-3-9(20)21)11(10)16-17(6)2/h5H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid?
3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid has a molecular weight of 303.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 25248233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).