3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide

C11H11F3N4OS — CID 135473908

IUPAC3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide
SMILESCc1nn(CCC(N)=S)c2[nH]c(=O)cc(C(F)(F)F)c12
InChIInChI=1S/C11H11F3N4OS/c1-5-9-6(11(12,13)14)4-8(19)16-10(9)18(17-5)3-2-7(15)20/h4H,2-3H2,1H3,(H2,15,20)(H,16,19)
InChIKeySKKLLLTZVHORTM-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.73
Rot. Bonds3

About 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide

3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide (PubChem CID 135473908) has the molecular formula C11H11F3N4OS and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide
PubChem CID135473908
Molecular FormulaC11H11F3N4OS
Molecular Weight304.30 g/mol
Exact Mass304.06
IUPAC Name3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide
SMILESCc1nn(CCC(N)=S)c2[nH]c(=O)cc(C(F)(F)F)c12
InChIInChI=1S/C11H11F3N4OS/c1-5-9-6(11(12,13)14)4-8(19)16-10(9)18(17-5)3-2-7(15)20/h4H,2-3H2,1H3,(H2,15,20)(H,16,19)
InChIKeySKKLLLTZVHORTM-UHFFFAOYSA-N
XLogP1.73
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-trimethyl-1H,6H,7H-pyrazolo(3,4-b)pyridin-6-one
CID 135447117
3,5-Dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875692
3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile
CID 135495515
1-(tert-butyl)-3,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135418903
1-cyclopentyl-3,4-dimethyl-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135413839
N-tert-butyl-2-[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 16026409
3,4-dimethyl-1-pentyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135406013
2-[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]-N-(3-methylbutyl)propanamide
CID 16026660
1-Cyclohexyl-3,4-dimethyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135473418
1,3-dimethyl-4-(pentafluoroethyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135645637
2-[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]-N-(3-methylbutyl)acetamide
CID 16026439
1-ethyl-3-methyl-4-(pentafluoroethyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135636186

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide?
The IUPAC name of 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide (CID 135473908) is 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide.
What is the SMILES notation for 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide?
The canonical SMILES for 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide is Cc1nn(CCC(N)=S)c2[nH]c(=O)cc(C(F)(F)F)c12.
What is the InChIKey of 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide?
The InChIKey is SKKLLLTZVHORTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4OS/c1-5-9-6(11(12,13)14)4-8(19)16-10(9)18(17-5)3-2-7(15)20/h4H,2-3H2,1H3,(H2,15,20)(H,16,19).
What are the key properties of 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide?
3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide has a molecular weight of 304.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide is sourced from PubChem (CID 135473908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).