4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole

C21H16F3N3O2S2 — CID 127053150

IUPAC4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H16F3N3O2S2/c1-13-19(30-20(25-13)14-6-4-3-5-7-14)17-12-18(21(22,23)24)26-27(17)15-8-10-16(11-9-15)31(2,28)29/h3-12H,1-2H3
InChIKeyCOLGOADUHDTEQC-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.39
Rot. Bonds4

About 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole

4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole (PubChem CID 127053150) has the molecular formula C21H16F3N3O2S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole
PubChem CID127053150
Molecular FormulaC21H16F3N3O2S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC Name4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H16F3N3O2S2/c1-13-19(30-20(25-13)14-6-4-3-5-7-14)17-12-18(21(22,23)24)26-27(17)15-8-10-16(11-9-15)31(2,28)29/h3-12H,1-2H3
InChIKeyCOLGOADUHDTEQC-UHFFFAOYSA-N
XLogP5.39
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole (CID 127053150) is 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole is Cc1nc(-c2ccccc2)sc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole?
The InChIKey is COLGOADUHDTEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2/c1-13-19(30-20(25-13)14-6-4-3-5-7-14)17-12-18(21(22,23)24)26-27(17)15-8-10-16(11-9-15)31(2,28)29/h3-12H,1-2H3.
What are the key properties of 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole?
4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole has a molecular weight of 463.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 127053150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).