2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole

C24H25F4N3S2 — CID 153278934

IUPAC2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole
SMILESCc1nn(-c2nc(C3=CCC(C(F)(F)F)CC3)c(SC(C)C)s2)c(C)c1-c1cccc(F)c1
InChIInChI=1S/C24H25F4N3S2/c1-13(2)32-22-21(16-8-10-18(11-9-16)24(26,27)28)29-23(33-22)31-15(4)20(14(3)30-31)17-6-5-7-19(25)12-17/h5-8,12-13,18H,9-11H2,1-4H3
InChIKeyUTWNQODPFLMSSX-UHFFFAOYSA-N
MW495.61 g/mol
LogP8.00
Rot. Bonds5

About 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole

2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole (PubChem CID 153278934) has the molecular formula C24H25F4N3S2 and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole
PubChem CID153278934
Molecular FormulaC24H25F4N3S2
Molecular Weight495.61 g/mol
Exact Mass495.14
IUPAC Name2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole
SMILESCc1nn(-c2nc(C3=CCC(C(F)(F)F)CC3)c(SC(C)C)s2)c(C)c1-c1cccc(F)c1
InChIInChI=1S/C24H25F4N3S2/c1-13(2)32-22-21(16-8-10-18(11-9-16)24(26,27)28)29-23(33-22)31-15(4)20(14(3)30-31)17-6-5-7-19(25)12-17/h5-8,12-13,18H,9-11H2,1-4H3
InChIKeyUTWNQODPFLMSSX-UHFFFAOYSA-N
XLogP8.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluorophenyl)-3-methyl-1-[4-[4-methyl-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 146249117
4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
CID 145200628
carbon dioxide;2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 159474567
2-methyl-1-methylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]benzene
CID 71025198
1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-4-(3-fluorophenyl)-3-methylpyrazole-5-carboxylic acid;methyl 4-bromo-1-[4-[4-chloro-3-(morpholine-4-carbonyl)phenyl]-5-propan-2-ylsulfanyl-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
CID 134564278
4-(3-fluorophenyl)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 134564327
2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-4-piperidin-1-yl-5-propan-2-ylsulfanyl-1,3-thiazole
CID 167387171
carbon dioxide;4-[2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazol-4-yl]-2-methylbenzonitrile
CID 160878637
2-[4-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 140936307
4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 174987838
5,7-dichloro-6-(3-fluorophenyl)-2-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 104621638
methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate
CID 134564317

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole (CID 153278934) is 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole is Cc1nn(-c2nc(C3=CCC(C(F)(F)F)CC3)c(SC(C)C)s2)c(C)c1-c1cccc(F)c1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole?
The InChIKey is UTWNQODPFLMSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3S2/c1-13(2)32-22-21(16-8-10-18(11-9-16)24(26,27)28)29-23(33-22)31-15(4)20(14(3)30-31)17-6-5-7-19(25)12-17/h5-8,12-13,18H,9-11H2,1-4H3.
What are the key properties of 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole?
2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole has a molecular weight of 495.61 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3-thiazole is sourced from PubChem (CID 153278934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).