5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole

C13H19F3N2O2S — CID 122496678

IUPAC5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole
SMILESCn1nc(C(F)F)cc1S(=O)(=O)C(C)(F)C1CCCCC1
InChIInChI=1S/C13H19F3N2O2S/c1-13(16,9-6-4-3-5-7-9)21(19,20)11-8-10(12(14)15)17-18(11)2/h8-9,12H,3-7H2,1-2H3
InChIKeyIOBUZBMTWSSTCY-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.40
Rot. Bonds4

About 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole

5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole (PubChem CID 122496678) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole
PubChem CID122496678
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole
SMILESCn1nc(C(F)F)cc1S(=O)(=O)C(C)(F)C1CCCCC1
InChIInChI=1S/C13H19F3N2O2S/c1-13(16,9-6-4-3-5-7-9)21(19,20)11-8-10(12(14)15)17-18(11)2/h8-9,12H,3-7H2,1-2H3
InChIKeyIOBUZBMTWSSTCY-UHFFFAOYSA-N
XLogP3.40
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Butyl-5-methanesulfonyl-3-(trifluoromethyl)pyrazole
CID 59356394
5-Methanesulfonyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 59356398
1-Methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
CID 91084070
(R)-4-(1-Fluoro-1-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)sulfonyl)ethyl)piperidine hydrochloride
CID 122424292
4-[1-Fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine;hydrochloride
CID 122424294
4-[1-Fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
CID 122424295
4-[(2,5-Dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine;hydrochloride
CID 122424316
4-[(2,5-Dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine
CID 122424317
1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
CID 122430244
1-Chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine
CID 122430363
1-Chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
CID 122430662
4-[1-[5-(Difluoromethyl)-2-methylpyrazol-3-yl]sulfonyl-1-fluoroethyl]piperidine
CID 122484364

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole?
The IUPAC name of 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole (CID 122496678) is 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole.
What is the SMILES notation for 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole?
The canonical SMILES for 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole is Cn1nc(C(F)F)cc1S(=O)(=O)C(C)(F)C1CCCCC1.
What is the InChIKey of 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole?
The InChIKey is IOBUZBMTWSSTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-13(16,9-6-4-3-5-7-9)21(19,20)11-8-10(12(14)15)17-18(11)2/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole?
5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole has a molecular weight of 324.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole is sourced from PubChem (CID 122496678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).