1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole

C20H22F6N2O2S — CID 126744260

IUPAC1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
SMILESCOCCCn1nc(C(F)(F)F)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H22F6N2O2S/c1-29-8-3-7-28-16(12-18(27-28)20(24,25)26)17-11-15(6-9-30-17)31-14-5-2-4-13(10-14)19(21,22)23/h2,4-5,10,12,15,17H,3,6-9,11H2,1H3
InChIKeyJVRUGAPEQFWVNE-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.97
Rot. Bonds7

About 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole

1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole (PubChem CID 126744260) has the molecular formula C20H22F6N2O2S and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
PubChem CID126744260
Molecular FormulaC20H22F6N2O2S
Molecular Weight468.46 g/mol
Exact Mass468.13
IUPAC Name1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
SMILESCOCCCn1nc(C(F)(F)F)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H22F6N2O2S/c1-29-8-3-7-28-16(12-18(27-28)20(24,25)26)17-11-15(6-9-30-17)31-14-5-2-4-13(10-14)19(21,22)23/h2,4-5,10,12,15,17H,3,6-9,11H2,1H3
InChIKeyJVRUGAPEQFWVNE-UHFFFAOYSA-N
XLogP5.97
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
CID 118434196
3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
CID 126744216
1-cyclopropylsulfanyl-3-(trifluoromethyl)benzene
CID 23331546
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 129026526
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
CID 19334347
3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 118434223
1-butyl-5-[4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazole
CID 126764384
1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(2-methoxyethyl)urea
CID 71807788
2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 126744217
2-methyl-3-[2-[5-[4-methyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]oxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-indole
CID 150912625
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidin-3-ol
CID 63282006

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The IUPAC name of 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole (CID 126744260) is 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The canonical SMILES for 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole is COCCCn1nc(C(F)(F)F)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The InChIKey is JVRUGAPEQFWVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N2O2S/c1-29-8-3-7-28-16(12-18(27-28)20(24,25)26)17-11-15(6-9-30-17)31-14-5-2-4-13(10-14)19(21,22)23/h2,4-5,10,12,15,17H,3,6-9,11H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole has a molecular weight of 468.46 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole is sourced from PubChem (CID 126744260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).