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

C16H16BrF3N2OS — CID 118434314

IUPAC3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
SMILESCn1nc(Br)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C16H16BrF3N2OS/c1-22-13(9-15(17)21-22)14-8-12(5-6-23-14)24-11-4-2-3-10(7-11)16(18,19)20/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyHWRFBOQPPGJWQB-UHFFFAOYSA-N
MW421.28 g/mol
LogP5.21
Rot. Bonds3

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

3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole (PubChem CID 118434314) has the molecular formula C16H16BrF3N2OS and a molecular weight of 421.28 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
PubChem CID118434314
Molecular FormulaC16H16BrF3N2OS
Molecular Weight421.28 g/mol
Exact Mass420.01
IUPAC Name3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole
SMILESCn1nc(Br)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C16H16BrF3N2OS/c1-22-13(9-15(17)21-22)14-8-12(5-6-23-14)24-11-4-2-3-10(7-11)16(18,19)20/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyHWRFBOQPPGJWQB-UHFFFAOYSA-N
XLogP5.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.28
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The IUPAC name of 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole (CID 118434314) is 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole.
What is the SMILES notation for 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The canonical SMILES for 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole is Cn1nc(Br)cc1C1CC(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
The InChIKey is HWRFBOQPPGJWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2OS/c1-22-13(9-15(17)21-22)14-8-12(5-6-23-14)24-11-4-2-3-10(7-11)16(18,19)20/h2-4,7,9,12,14H,5-6,8H2,1H3.
What are the key properties of 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole?
3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole has a molecular weight of 421.28 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]pyrazole is sourced from PubChem (CID 118434314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).