2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C25H23F4N3S2 — CID 140936307

IUPAC2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1cc(-c2cn(-c3nc(-c4ccc(C(F)(F)F)cc4)c(SC(C)C)s3)nc2C)cc(C)c1F
InChIInChI=1S/C25H23F4N3S2/c1-13(2)33-23-22(17-6-8-19(9-7-17)25(27,28)29)30-24(34-23)32-12-20(16(5)31-32)18-10-14(3)21(26)15(4)11-18/h6-13H,1-5H3
InChIKeyXMZZCHORZPIRKX-UHFFFAOYSA-N
MW505.61 g/mol
LogP8.25
Rot. Bonds5

About 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole

2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 140936307) has the molecular formula C25H23F4N3S2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID140936307
Molecular FormulaC25H23F4N3S2
Molecular Weight505.61 g/mol
Exact Mass505.13
IUPAC Name2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCc1cc(-c2cn(-c3nc(-c4ccc(C(F)(F)F)cc4)c(SC(C)C)s3)nc2C)cc(C)c1F
InChIInChI=1S/C25H23F4N3S2/c1-13(2)33-23-22(17-6-8-19(9-7-17)25(27,28)29)30-24(34-23)32-12-20(16(5)31-32)18-10-14(3)21(26)15(4)11-18/h6-13H,1-5H3
InChIKeyXMZZCHORZPIRKX-UHFFFAOYSA-N
XLogP8.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dichlorophenyl)-2-[4-(3,5-difluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936360
carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
CID 160878637
4-(3,4-dichlorophenyl)-2-(3,4-dimethylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 159221866
carbon dioxide;4-(3,4-dichlorophenyl)-2-[3-methyl-4-(3-methyl-5-propan-2-yloxyphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 158067079
carbon dioxide;4-(3,4-dichlorophenyl)-2-[4-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 161030188
4-(3,4-dichlorophenyl)-2-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylpyrazol-1-yl)-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936252
4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 145200628
2,3,5-trifluoro-4-methyl-6-[4-(trifluoromethyl)phenyl]pyridine
CID 11437757
4-(3-methoxyphenyl)-2-[3-methyl-4-[(2-nitrophenyl)methyl]pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 140936305
3,5-difluoro-4-methyl-2-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]oxy-6-[4-(trifluoromethyl)phenyl]pyridine
CID 11750924
methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
CID 134564395
1-[4-(3,4-dichlorophenyl)-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-3-methylpyrazole-5-carbaldehyde
CID 142366855

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 140936307) is 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is Cc1cc(-c2cn(-c3nc(-c4ccc(C(F)(F)F)cc4)c(SC(C)C)s3)nc2C)cc(C)c1F.
What is the InChIKey of 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is XMZZCHORZPIRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3S2/c1-13(2)33-23-22(17-6-8-19(9-7-17)25(27,28)29)30-24(34-23)32-12-20(16(5)31-32)18-10-14(3)21(26)15(4)11-18/h6-13H,1-5H3.
What are the key properties of 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 505.61 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 140936307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).