5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole

C22H28F2N2O5S2 — CID 148752531

IUPAC5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole
SMILESC=C(C)C(F)(F)c1cccc(S(=O)C2(C)CCOC(c3cc(S(=O)(=O)CCOC)n[nH]3)C2)c1
InChIInChI=1S/C22H28F2N2O5S2/c1-15(2)22(23,24)16-6-5-7-17(12-16)32(27)21(3)8-9-31-19(14-21)18-13-20(26-25-18)33(28,29)11-10-30-4/h5-7,12-13,19H,1,8-11,14H2,2-4H3,(H,25,26)
InChIKeyOEYYKGPSYRTYQP-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.92
Rot. Bonds9

About 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole

5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole (PubChem CID 148752531) has the molecular formula C22H28F2N2O5S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole
PubChem CID148752531
Molecular FormulaC22H28F2N2O5S2
Molecular Weight502.61 g/mol
Exact Mass502.14
IUPAC Name5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole
SMILESC=C(C)C(F)(F)c1cccc(S(=O)C2(C)CCOC(c3cc(S(=O)(=O)CCOC)n[nH]3)C2)c1
InChIInChI=1S/C22H28F2N2O5S2/c1-15(2)22(23,24)16-6-5-7-17(12-16)32(27)21(3)8-9-31-19(14-21)18-13-20(26-25-18)33(28,29)11-10-30-4/h5-7,12-13,19H,1,8-11,14H2,2-4H3,(H,25,26)
InChIKeyOEYYKGPSYRTYQP-UHFFFAOYSA-N
XLogP3.92
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744537
3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
CID 126744560
3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126750492
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole
CID 145288899
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
2-(4-chlorophenyl)-4-methoxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174833807
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 126744644

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole?
The IUPAC name of 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole (CID 148752531) is 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole.
What is the SMILES notation for 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole?
The canonical SMILES for 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole is C=C(C)C(F)(F)c1cccc(S(=O)C2(C)CCOC(c3cc(S(=O)(=O)CCOC)n[nH]3)C2)c1.
What is the InChIKey of 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole?
The InChIKey is OEYYKGPSYRTYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O5S2/c1-15(2)22(23,24)16-6-5-7-17(12-16)32(27)21(3)8-9-31-19(14-21)18-13-20(26-25-18)33(28,29)11-10-30-4/h5-7,12-13,19H,1,8-11,14H2,2-4H3,(H,25,26).
What are the key properties of 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole?
5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole has a molecular weight of 502.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole is sourced from PubChem (CID 148752531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).