1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole

C15H18F2N2O2S — CID 141189286

IUPAC1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole
SMILESCCS(=O)(=O)c1cccc(C(CCC(F)F)n2cccn2)c1
InChIInChI=1S/C15H18F2N2O2S/c1-2-22(20,21)13-6-3-5-12(11-13)14(7-8-15(16)17)19-10-4-9-18-19/h3-6,9-11,14-15H,2,7-8H2,1H3
InChIKeyYLDXXZKGTAPCSL-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.31
Rot. Bonds7

About 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole

1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole (PubChem CID 141189286) has the molecular formula C15H18F2N2O2S and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole.

Molecular Properties

Compound Name1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole
PubChem CID141189286
Molecular FormulaC15H18F2N2O2S
Molecular Weight328.38 g/mol
Exact Mass328.11
IUPAC Name1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole
SMILESCCS(=O)(=O)c1cccc(C(CCC(F)F)n2cccn2)c1
InChIInChI=1S/C15H18F2N2O2S/c1-2-22(20,21)13-6-3-5-12(11-13)14(7-8-15(16)17)19-10-4-9-18-19/h3-6,9-11,14-15H,2,7-8H2,1H3
InChIKeyYLDXXZKGTAPCSL-UHFFFAOYSA-N
XLogP3.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole?
The IUPAC name of 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole (CID 141189286) is 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole.
What is the SMILES notation for 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole?
The canonical SMILES for 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole is CCS(=O)(=O)c1cccc(C(CCC(F)F)n2cccn2)c1.
What is the InChIKey of 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole?
The InChIKey is YLDXXZKGTAPCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2S/c1-2-22(20,21)13-6-3-5-12(11-13)14(7-8-15(16)17)19-10-4-9-18-19/h3-6,9-11,14-15H,2,7-8H2,1H3.
What are the key properties of 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole?
1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole has a molecular weight of 328.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole is sourced from PubChem (CID 141189286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).