4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol

C17H13F3N2OS — CID 90801982

IUPAC4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol
SMILESCSc1ccc(-n2cc(-c3ccc(O)cc3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H13F3N2OS/c1-24-14-8-4-12(5-9-14)22-10-15(16(21-22)17(18,19)20)11-2-6-13(23)7-3-11/h2-10,23H,1H3
InChIKeyHKUGYZLFOBMTEM-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.99
Rot. Bonds3

About 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol

4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol (PubChem CID 90801982) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol
PubChem CID90801982
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol
SMILESCSc1ccc(-n2cc(-c3ccc(O)cc3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H13F3N2OS/c1-24-14-8-4-12(5-9-14)22-10-15(16(21-22)17(18,19)20)11-2-6-13(23)7-3-11/h2-10,23H,1H3
InChIKeyHKUGYZLFOBMTEM-UHFFFAOYSA-N
XLogP4.99
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The IUPAC name of 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol (CID 90801982) is 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The canonical SMILES for 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol is CSc1ccc(-n2cc(-c3ccc(O)cc3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The InChIKey is HKUGYZLFOBMTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-24-14-8-4-12(5-9-14)22-10-15(16(21-22)17(18,19)20)11-2-6-13(23)7-3-11/h2-10,23H,1H3.
What are the key properties of 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol?
4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol has a molecular weight of 350.37 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 90801982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).