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

C17H18BrF3N2O2S — CID 126744216

IUPAC3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
SMILESCOCn1nc(Br)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H18BrF3N2O2S/c1-24-10-23-14(9-16(18)22-23)15-8-13(5-6-25-15)26-12-4-2-3-11(7-12)17(19,20)21/h2-4,7,9,13,15H,5-6,8,10H2,1H3
InChIKeyCYSWGWFUJYXJMN-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.28
Rot. Bonds5

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

3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole (PubChem CID 126744216) has the molecular formula C17H18BrF3N2O2S and a molecular weight of 451.31 g/mol. Its IUPAC name is 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
PubChem CID126744216
Molecular FormulaC17H18BrF3N2O2S
Molecular Weight451.31 g/mol
Exact Mass450.02
IUPAC Name3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
SMILESCOCn1nc(Br)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C17H18BrF3N2O2S/c1-24-10-23-14(9-16(18)22-23)15-8-13(5-6-25-15)26-12-4-2-3-11(7-12)17(19,20)21/h2-4,7,9,13,15H,5-6,8,10H2,1H3
InChIKeyCYSWGWFUJYXJMN-UHFFFAOYSA-N
XLogP5.28
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The IUPAC name of 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole (CID 126744216) is 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole.
What is the SMILES notation for 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The canonical SMILES for 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole is COCn1nc(Br)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The InChIKey is CYSWGWFUJYXJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N2O2S/c1-24-10-23-14(9-16(18)22-23)15-8-13(5-6-25-15)26-12-4-2-3-11(7-12)17(19,20)21/h2-4,7,9,13,15H,5-6,8,10H2,1H3.
What are the key properties of 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole has a molecular weight of 451.31 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole is sourced from PubChem (CID 126744216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).