1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol

C21H20F6N2O3S — CID 18993449

IUPAC1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccc(F)c2)c1C(F)(F)C(F)(F)F.CO
InChIInChI=1S/C20H16F6N2O2S.CH4O/c1-3-28-18(19(22,23)20(24,25)26)16(13-5-4-6-14(21)11-13)17(27-28)12-7-9-15(10-8-12)31(2,29)30;1-2/h4-11H,3H2,1-2H3;2H,1H3
InChIKeyUQSTYVHZRPVVPW-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.04
Rot. Bonds5

About 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol

1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol (PubChem CID 18993449) has the molecular formula C21H20F6N2O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol.

Molecular Properties

Compound Name1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol
PubChem CID18993449
Molecular FormulaC21H20F6N2O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC Name1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccc(F)c2)c1C(F)(F)C(F)(F)F.CO
InChIInChI=1S/C20H16F6N2O2S.CH4O/c1-3-28-18(19(22,23)20(24,25)26)16(13-5-4-6-14(21)11-13)17(27-28)12-7-9-15(10-8-12)31(2,29)30;1-2/h4-11H,3H2,1-2H3;2H,1H3
InChIKeyUQSTYVHZRPVVPW-UHFFFAOYSA-N
XLogP5.04
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
CID 19355192
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
4-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355919
2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 18914566
4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19356017
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
CID 174457746
1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine
CID 139760679
5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)thiadiazole
CID 67725641
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355230
2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 19355646

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol?
The IUPAC name of 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol (CID 18993449) is 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol.
What is the SMILES notation for 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol?
The canonical SMILES for 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol is CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccc(F)c2)c1C(F)(F)C(F)(F)F.CO.
What is the InChIKey of 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol?
The InChIKey is UQSTYVHZRPVVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O2S.CH4O/c1-3-28-18(19(22,23)20(24,25)26)16(13-5-4-6-14(21)11-13)17(27-28)12-7-9-15(10-8-12)31(2,29)30;1-2/h4-11H,3H2,1-2H3;2H,1H3.
What are the key properties of 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol?
1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol has a molecular weight of 494.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol is sourced from PubChem (CID 18993449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).