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

C16H14F6N2OS — CID 126744209

IUPAC3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole
SMILESFC(F)(F)c1cccc(SC2CCOC(c3cc(C(F)(F)F)n[nH]3)C2)c1
InChIInChI=1S/C16H14F6N2OS/c17-15(18,19)9-2-1-3-10(6-9)26-11-4-5-25-13(7-11)12-8-14(24-23-12)16(20,21)22/h1-3,6,8,11,13H,4-5,7H2,(H,23,24)
InChIKeyBAQNDEJMZAZYHP-UHFFFAOYSA-N
MW396.36 g/mol
LogP5.46
Rot. Bonds3

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

3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole (PubChem CID 126744209) has the molecular formula C16H14F6N2OS and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole
PubChem CID126744209
Molecular FormulaC16H14F6N2OS
Molecular Weight396.36 g/mol
Exact Mass396.07
IUPAC Name3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole
SMILESFC(F)(F)c1cccc(SC2CCOC(c3cc(C(F)(F)F)n[nH]3)C2)c1
InChIInChI=1S/C16H14F6N2OS/c17-15(18,19)9-2-1-3-10(6-9)26-11-4-5-25-13(7-11)12-8-14(24-23-12)16(20,21)22/h1-3,6,8,11,13H,4-5,7H2,(H,23,24)
InChIKeyBAQNDEJMZAZYHP-UHFFFAOYSA-N
XLogP5.46
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole?
The IUPAC name of 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole (CID 126744209) is 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole.
What is the SMILES notation for 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole?
The canonical SMILES for 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole is FC(F)(F)c1cccc(SC2CCOC(c3cc(C(F)(F)F)n[nH]3)C2)c1.
What is the InChIKey of 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole?
The InChIKey is BAQNDEJMZAZYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2OS/c17-15(18,19)9-2-1-3-10(6-9)26-11-4-5-25-13(7-11)12-8-14(24-23-12)16(20,21)22/h1-3,6,8,11,13H,4-5,7H2,(H,23,24).
What are the key properties of 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole?
3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole has a molecular weight of 396.36 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]sulfanyloxan-2-yl]-1H-pyrazole is sourced from PubChem (CID 126744209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).