3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C11H12F3N3S2 — CID 126610713

IUPAC3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCn1nc(C(C)(C)SS)c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C11H12F3N3S2/c1-10(2,19-18)8-7-4-6(11(12,13)14)5-15-9(7)17(3)16-8/h4-5,18H,1-3H3
InChIKeyZOIMEGXMYLIXEW-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.80
Rot. Bonds2

About 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine

3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 126610713) has the molecular formula C11H12F3N3S2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine
PubChem CID126610713
Molecular FormulaC11H12F3N3S2
Molecular Weight307.37 g/mol
Exact Mass307.04
IUPAC Name3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCn1nc(C(C)(C)SS)c2cc(C(F)(F)F)cnc21
InChIInChI=1S/C11H12F3N3S2/c1-10(2,19-18)8-7-4-6(11(12,13)14)5-15-9(7)17(3)16-8/h4-5,18H,1-3H3
InChIKeyZOIMEGXMYLIXEW-UHFFFAOYSA-N
XLogP3.80
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 126610713) is 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine is Cn1nc(C(C)(C)SS)c2cc(C(F)(F)F)cnc21.
What is the InChIKey of 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The InChIKey is ZOIMEGXMYLIXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S2/c1-10(2,19-18)8-7-4-6(11(12,13)14)5-15-9(7)17(3)16-8/h4-5,18H,1-3H3.
What are the key properties of 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 307.37 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(disulfanyl)propan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 126610713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).