5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole

C24H31F3N2O3S — CID 123506029

IUPAC5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole
SMILESCCCCC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2cc(C3CC3)nn2C)O1
InChIInChI=1S/C24H31F3N2O3S/c1-4-5-8-18-14-23(2,33(30,31)19-9-6-7-17(12-19)24(25,26)27)15-22(32-18)21-13-20(16-10-11-16)28-29(21)3/h6-7,9,12-13,16,18,22H,4-5,8,10-11,14-15H2,1-3H3
InChIKeyPRAYLAZNNHJSTN-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.96
Rot. Bonds7

About 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole

5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole (PubChem CID 123506029) has the molecular formula C24H31F3N2O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole.

Molecular Properties

Compound Name5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole
PubChem CID123506029
Molecular FormulaC24H31F3N2O3S
Molecular Weight484.58 g/mol
Exact Mass484.20
IUPAC Name5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole
SMILESCCCCC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2cc(C3CC3)nn2C)O1
InChIInChI=1S/C24H31F3N2O3S/c1-4-5-8-18-14-23(2,33(30,31)19-9-6-7-17(12-19)24(25,26)27)15-22(32-18)21-13-20(16-10-11-16)28-29(21)3/h6-7,9,12-13,16,18,22H,4-5,8,10-11,14-15H2,1-3H3
InChIKeyPRAYLAZNNHJSTN-UHFFFAOYSA-N
XLogP5.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
CID 126764384
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
[1-(2-hydroxyethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]methanesulfinic acid
CID 135353552
2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 126744217
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 126744644
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 118434223
3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247

Frequently Asked Questions

What is the IUPAC name of 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole?
The IUPAC name of 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole (CID 123506029) is 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole.
What is the SMILES notation for 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole?
The canonical SMILES for 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole is CCCCC1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(c2cc(C3CC3)nn2C)O1.
What is the InChIKey of 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole?
The InChIKey is PRAYLAZNNHJSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O3S/c1-4-5-8-18-14-23(2,33(30,31)19-9-6-7-17(12-19)24(25,26)27)15-22(32-18)21-13-20(16-10-11-16)28-29(21)3/h6-7,9,12-13,16,18,22H,4-5,8,10-11,14-15H2,1-3H3.
What are the key properties of 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole?
5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole has a molecular weight of 484.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-butyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-cyclopropyl-1-methylpyrazole is sourced from PubChem (CID 123506029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).