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

C15H13F3N4S2 — CID 2324541

IUPAC3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide
SMILESCc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C15H13F3N4S2/c1-8-13-9(15(16,17)18)7-10(11-3-2-6-24-11)20-14(13)22(21-8)5-4-12(19)23/h2-3,6-7H,4-5H2,1H3,(H2,19,23)
InChIKeySOGVLVLJMVAFPR-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.16
Rot. Bonds4

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

3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide (PubChem CID 2324541) has the molecular formula C15H13F3N4S2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide
PubChem CID2324541
Molecular FormulaC15H13F3N4S2
Molecular Weight370.43 g/mol
Exact Mass370.05
IUPAC Name3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide
SMILESCc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C15H13F3N4S2/c1-8-13-9(15(16,17)18)7-10(11-3-2-6-24-11)20-14(13)22(21-8)5-4-12(19)23/h2-3,6-7H,4-5H2,1H3,(H2,19,23)
InChIKeySOGVLVLJMVAFPR-UHFFFAOYSA-N
XLogP4.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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]propanethioamide?
The IUPAC name of 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide (CID 2324541) is 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide.
What is the SMILES notation for 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide?
The canonical SMILES for 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide is Cc1nn(CCC(N)=S)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]propanethioamide?
The InChIKey is SOGVLVLJMVAFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4S2/c1-8-13-9(15(16,17)18)7-10(11-3-2-6-24-11)20-14(13)22(21-8)5-4-12(19)23/h2-3,6-7H,4-5H2,1H3,(H2,19,23).
What are the key properties of 3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide?
3-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanethioamide has a molecular weight of 370.43 g/mol, XLogP of 4.16, 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]propanethioamide is sourced from PubChem (CID 2324541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).