[3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate

C22H16F3N3O2S — CID 1498258

IUPAC[3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C22H16F3N3O2S/c1-13-6-8-15(9-7-13)19-11-20(22(23,24)25)27-28(19)21-26-18(12-31-21)16-4-3-5-17(10-16)30-14(2)29/h3-12H,1-2H3
InChIKeyIMICMZLZISJBPL-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.92
Rot. Bonds4

About [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate

[3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate (PubChem CID 1498258) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
PubChem CID1498258
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name[3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C22H16F3N3O2S/c1-13-6-8-15(9-7-13)19-11-20(22(23,24)25)27-28(19)21-26-18(12-31-21)16-4-3-5-17(10-16)30-14(2)29/h3-12H,1-2H3
InChIKeyIMICMZLZISJBPL-UHFFFAOYSA-N
XLogP5.92
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
[3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate
CID 162535130
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
4-(4-methylphenyl)-2-[3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazole
CID 2717186
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 136883475
[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl] acetate
CID 150634139
2-[3,5-dimethyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-4-yl]-N-(3-methylphenyl)acetamide
CID 53045281
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate
CID 162732914
2-chloro-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide
CID 25281972

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The IUPAC name of [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate (CID 1498258) is [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate.
What is the SMILES notation for [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The canonical SMILES for [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate is CC(=O)Oc1cccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)n2)c1.
What is the InChIKey of [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The InChIKey is IMICMZLZISJBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-13-6-8-15(9-7-13)19-11-20(22(23,24)25)27-28(19)21-26-18(12-31-21)16-4-3-5-17(10-16)30-14(2)29/h3-12H,1-2H3.
What are the key properties of [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
[3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate has a molecular weight of 443.45 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate is sourced from PubChem (CID 1498258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).