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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Related Compounds

1,3-Dimethyl-6-(2-thienyl)-4-(trifluoromethyl)-1H-pyrazolo(3,4-B)pyridine
CID 2164249
4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329467
3-(4-Fluorophenyl)-6-(2-thienyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1474449
2,5-Di(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2818919
5-Methyl-2-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2819639
3-[(2-Fluorophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine
CID 9880392
5-(Piperidin-3-yl)-3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224363
5-(Piperidin-3-yl)-3-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224365
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224366
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
1-(2-Fluorobenzyl)-4-(2-thienyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015493
N-(Benzo[b]thiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347105

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).