2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine

C36H34F6N8O2S2 — CID 160626748

IUPAC2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine
SMILESCC(C)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccnc(S(C)(=O)=O)n2)n1.CSc1nccc(-n2nc(C(C)C)cc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F3N4O2S.C18H17F3N4S/c1-11(2)14-10-15(12-5-4-6-13(9-12)18(19,20)21)25(24-14)16-7-8-22-17(23-16)28(3,26)27;1-11(2)14-10-15(12-5-4-6-13(9-12)18(19,20)21)25(24-14)16-7-8-22-17(23-16)26-3/h4-11H,1-3H3;4-11H,1-3H3
InChIKeyRHKAPTSQTSWUPJ-UHFFFAOYSA-N
MW788.84 g/mol
LogP9.07
Rot. Bonds8

About 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine

2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine (PubChem CID 160626748) has the molecular formula C36H34F6N8O2S2 and a molecular weight of 788.84 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine
PubChem CID160626748
Molecular FormulaC36H34F6N8O2S2
Molecular Weight788.84 g/mol
Exact Mass788.22
IUPAC Name2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine
SMILESCC(C)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccnc(S(C)(=O)=O)n2)n1.CSc1nccc(-n2nc(C(C)C)cc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F3N4O2S.C18H17F3N4S/c1-11(2)14-10-15(12-5-4-6-13(9-12)18(19,20)21)25(24-14)16-7-8-22-17(23-16)28(3,26)27;1-11(2)14-10-15(12-5-4-6-13(9-12)18(19,20)21)25(24-14)16-7-8-22-17(23-16)26-3/h4-11H,1-3H3;4-11H,1-3H3
InChIKeyRHKAPTSQTSWUPJ-UHFFFAOYSA-N
XLogP9.07
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.84
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine with MolForge

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Related Compounds

5-(methylsulfonyl)-2-(5-(3-(thiazol-4-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine
CID 44410217
3-[3,5-Bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine
CID 139205112
Bis(3,5-diphenylpyrazol-1-yl)-(1-pyridin-2-ylpyridin-1-ium-2-yl)phosphane;trifluoromethanesulfonate
CID 168331431
2-(4-Fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[1,5-a]pyridine
CID 10109588
4-[5-(2-Methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]morpholine
CID 12070270
4-(2-Methylsulfonylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine
CID 12070271
4-[2-(4-Fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl methyl sulfone
CID 17962388
Methyl 4-{6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl}pyrimidin-2-yl sulfone
CID 17962400
Dimethyl-[5-(2-methylsulfanylpyrimidin-4-yl)-6-(3-trifluoromethylphenyl)-pyridazin-3-yl]amine
CID 18176616
Dimethyl-[5-(2-methylsulfonylpyrimidin-4-yl)-6-(3-trifluoromethylphenyl)-pyridazin-3-yl]amine
CID 18176627
4-(2-Methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine
CID 18176628
7-Ethyl-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027377

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine (CID 160626748) is 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine is CC(C)c1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccnc(S(C)(=O)=O)n2)n1.CSc1nccc(-n2nc(C(C)C)cc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine?
The InChIKey is RHKAPTSQTSWUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S.C18H17F3N4S/c1-11(2)14-10-15(12-5-4-6-13(9-12)18(19,20)21)25(24-14)16-7-8-22-17(23-16)28(3,26)27;1-11(2)14-10-15(12-5-4-6-13(9-12)18(19,20)21)25(24-14)16-7-8-22-17(23-16)26-3/h4-11H,1-3H3;4-11H,1-3H3.
What are the key properties of 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine?
2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine has a molecular weight of 788.84 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine;2-methylsulfonyl-4-[3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 160626748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).