2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile

C20H22F3N3O2S — CID 129026526

IUPAC2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile
SMILESCOCn1nc(CC#N)cc1C1CC(C)(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H22F3N3O2S/c1-19(29-16-5-3-4-14(10-16)20(21,22)23)7-9-28-18(12-19)17-11-15(6-8-24)25-26(17)13-27-2/h3-5,10-11,18H,6-7,9,12-13H2,1-2H3
InChIKeyQFKRQJWYADRRDZ-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.97
Rot. Bonds6

About 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile

2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile (PubChem CID 129026526) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile
PubChem CID129026526
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile
SMILESCOCn1nc(CC#N)cc1C1CC(C)(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H22F3N3O2S/c1-19(29-16-5-3-4-14(10-16)20(21,22)23)7-9-28-18(12-19)17-11-15(6-8-24)25-26(17)13-27-2/h3-5,10-11,18H,6-7,9,12-13H2,1-2H3
InChIKeyQFKRQJWYADRRDZ-UHFFFAOYSA-N
XLogP4.97
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile (CID 129026526) is 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile is COCn1nc(CC#N)cc1C1CC(C)(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile?
The InChIKey is QFKRQJWYADRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-19(29-16-5-3-4-14(10-16)20(21,22)23)7-9-28-18(12-19)17-11-15(6-8-24)25-26(17)13-27-2/h3-5,10-11,18H,6-7,9,12-13H2,1-2H3.
What are the key properties of 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile?
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile has a molecular weight of 425.48 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazol-3-yl]acetonitrile is sourced from PubChem (CID 129026526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).