5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole

C19H20F6N2O2S — CID 145288899

IUPAC5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole
SMILESCC1(Sc2cccc(C(F)(F)F)c2)CCOC(c2cc(OCCC(F)(F)F)n[nH]2)C1
InChIInChI=1S/C19H20F6N2O2S/c1-17(30-13-4-2-3-12(9-13)19(23,24)25)5-7-28-15(11-17)14-10-16(27-26-14)29-8-6-18(20,21)22/h2-4,9-10,15H,5-8,11H2,1H3,(H,26,27)
InChIKeyRVRLUVXOZZXCCB-UHFFFAOYSA-N
MW454.44 g/mol
LogP6.16
Rot. Bonds6

About 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole

5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole (PubChem CID 145288899) has the molecular formula C19H20F6N2O2S and a molecular weight of 454.44 g/mol. Its IUPAC name is 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole.

Molecular Properties

Compound Name5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole
PubChem CID145288899
Molecular FormulaC19H20F6N2O2S
Molecular Weight454.44 g/mol
Exact Mass454.11
IUPAC Name5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole
SMILESCC1(Sc2cccc(C(F)(F)F)c2)CCOC(c2cc(OCCC(F)(F)F)n[nH]2)C1
InChIInChI=1S/C19H20F6N2O2S/c1-17(30-13-4-2-3-12(9-13)19(23,24)25)5-7-28-15(11-17)14-10-16(27-26-14)29-8-6-18(20,21)22/h2-4,9-10,15H,5-8,11H2,1H3,(H,26,27)
InChIKeyRVRLUVXOZZXCCB-UHFFFAOYSA-N
XLogP6.16
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyridine
CID 144945996
[difluoro-[3-[4-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]oxan-4-yl]sulfanylphenyl]methyl]phosphane
CID 144946020
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 129026526
3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
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
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
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-[3-(1,1-difluoro-2-methylprop-2-enyl)phenyl]sulfinyl-4-methyloxan-2-yl]-3-(2-methoxyethylsulfonyl)-1H-pyrazole
CID 148752531
3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
2-(4-chlorophenyl)-4-methoxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174833807
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole?
The IUPAC name of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole (CID 145288899) is 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole.
What is the SMILES notation for 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole?
The canonical SMILES for 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole is CC1(Sc2cccc(C(F)(F)F)c2)CCOC(c2cc(OCCC(F)(F)F)n[nH]2)C1.
What is the InChIKey of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole?
The InChIKey is RVRLUVXOZZXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O2S/c1-17(30-13-4-2-3-12(9-13)19(23,24)25)5-7-28-15(11-17)14-10-16(27-26-14)29-8-6-18(20,21)22/h2-4,9-10,15H,5-8,11H2,1H3,(H,26,27).
What are the key properties of 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole?
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole has a molecular weight of 454.44 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-3-(3,3,3-trifluoropropoxy)-1H-pyrazole is sourced from PubChem (CID 145288899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).