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

C22H16F3N3O2S — CID 1496741

IUPAC[4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H16F3N3O2S/c1-13-3-5-16(6-4-13)19-11-20(22(23,24)25)27-28(19)21-26-18(12-31-21)15-7-9-17(10-8-15)30-14(2)29/h3-12H,1-2H3
InChIKeyGRAHZPLZYCUGDX-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.92
Rot. Bonds4

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

[4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate (PubChem CID 1496741) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
PubChem CID1496741
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name[4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H16F3N3O2S/c1-13-3-5-16(6-4-13)19-11-20(22(23,24)25)27-28(19)21-26-18(12-31-21)15-7-9-17(10-8-15)30-14(2)29/h3-12H,1-2H3
InChIKeyGRAHZPLZYCUGDX-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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Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The IUPAC name of [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate (CID 1496741) is [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The canonical SMILES for [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2csc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The InChIKey is GRAHZPLZYCUGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-13-3-5-16(6-4-13)19-11-20(22(23,24)25)27-28(19)21-26-18(12-31-21)15-7-9-17(10-8-15)30-14(2)29/h3-12H,1-2H3.
What are the key properties of [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
[4-[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 [4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate is sourced from PubChem (CID 1496741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).