3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid

C15H12F3N3O2S — CID 2366722

IUPAC3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C15H12F3N3O2S/c1-8-13-9(15(16,17)18)7-10(11-3-2-6-24-11)19-14(13)21(20-8)5-4-12(22)23/h2-3,6-7H,4-5H2,1H3,(H,22,23)
InChIKeyDDLWVRJZVSVIBI-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.96
Rot. Bonds4

About 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid

3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid (PubChem CID 2366722) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid
PubChem CID2366722
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C15H12F3N3O2S/c1-8-13-9(15(16,17)18)7-10(11-3-2-6-24-11)19-14(13)21(20-8)5-4-12(22)23/h2-3,6-7H,4-5H2,1H3,(H,22,23)
InChIKeyDDLWVRJZVSVIBI-UHFFFAOYSA-N
XLogP3.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid (CID 2366722) is 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid is Cc1nn(CCC(=O)O)c2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid?
The InChIKey is DDLWVRJZVSVIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-8-13-9(15(16,17)18)7-10(11-3-2-6-24-11)19-14(13)21(20-8)5-4-12(22)23/h2-3,6-7H,4-5H2,1H3,(H,22,23).
What are the key properties of 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid?
3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid has a molecular weight of 355.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 2366722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).