3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one

C11H14F3N3OS2 — CID 134224718

IUPAC3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one
SMILESCS1(c2n[nH]c3c2CCN(C(=O)CC(F)(F)F)C3)CS1
InChIInChI=1S/C11H14F3N3OS2/c1-20(6-19-20)10-7-2-3-17(5-8(7)15-16-10)9(18)4-11(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyHYYRQKPFCPKXQS-UHFFFAOYSA-N
MW325.38 g/mol
LogP2.66
Rot. Bonds2

About 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one

3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one (PubChem CID 134224718) has the molecular formula C11H14F3N3OS2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one
PubChem CID134224718
Molecular FormulaC11H14F3N3OS2
Molecular Weight325.38 g/mol
Exact Mass325.05
IUPAC Name3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one
SMILESCS1(c2n[nH]c3c2CCN(C(=O)CC(F)(F)F)C3)CS1
InChIInChI=1S/C11H14F3N3OS2/c1-20(6-19-20)10-7-2-3-17(5-8(7)15-16-10)9(18)4-11(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyHYYRQKPFCPKXQS-UHFFFAOYSA-N
XLogP2.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[3-(Trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 89583878
3,3,3-Trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
CID 118491662
3-Methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine
CID 130378115
3,3,3-Trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 134224717
1-(3-Methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone
CID 134224694
2,2-Dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
CID 134420837
2-Methyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
CID 166650226
1-(3-Ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
CID 170244263

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one (CID 134224718) is 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one is CS1(c2n[nH]c3c2CCN(C(=O)CC(F)(F)F)C3)CS1.
What is the InChIKey of 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one?
The InChIKey is HYYRQKPFCPKXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3OS2/c1-20(6-19-20)10-7-2-3-17(5-8(7)15-16-10)9(18)4-11(12,13)14/h2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one?
3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one has a molecular weight of 325.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one is sourced from PubChem (CID 134224718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).