2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C8H9F3IN3O2S — CID 163957183

IUPAC2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)N1CCc2nn(I)c(C(F)(F)F)c2C1
InChIInChI=1S/C8H9F3IN3O2S/c1-18(16,17)14-3-2-6-5(4-14)7(8(9,10)11)15(12)13-6/h2-4H2,1H3
InChIKeySEJSNZDEAFATAX-UHFFFAOYSA-N
MW395.14 g/mol
LogP1.42
Rot. Bonds1

About 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 163957183) has the molecular formula C8H9F3IN3O2S and a molecular weight of 395.14 g/mol. Its IUPAC name is 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID163957183
Molecular FormulaC8H9F3IN3O2S
Molecular Weight395.14 g/mol
Exact Mass394.94
IUPAC Name2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)N1CCc2nn(I)c(C(F)(F)F)c2C1
InChIInChI=1S/C8H9F3IN3O2S/c1-18(16,17)14-3-2-6-5(4-14)7(8(9,10)11)15(12)13-6/h2-4H2,1H3
InChIKeySEJSNZDEAFATAX-UHFFFAOYSA-N
XLogP1.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methylsulfonyl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 69372052
4-[4-Methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
CID 134331566
4-[5-Ethyl-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-methylsulfonylpiperidine
CID 134331570
3-(fluoromethyl)-1-iodo-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 163780861
1-methyl-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 164019031
N,N-dimethyl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-sulfonamide
CID 56793260
5-[(1-Methylsulfonylpyrrolidin-3-yl)methyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 154799793
5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-amine
CID 162564216
3-(Trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-sulfonamide
CID 167907268
5-Methylsulfonyl-3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 118489235
1-ethyl-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 118489254
1-ethyl-6-methylsulfonyl-3-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 118489255

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 163957183) is 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CS(=O)(=O)N1CCc2nn(I)c(C(F)(F)F)c2C1.
What is the InChIKey of 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is SEJSNZDEAFATAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3IN3O2S/c1-18(16,17)14-3-2-6-5(4-14)7(8(9,10)11)15(12)13-6/h2-4H2,1H3.
What are the key properties of 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 395.14 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-methylsulfonyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 163957183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).