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

C22H16F3N3O3S — CID 1496742

IUPAC[4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(OC(C)=O)cc3)cs2)cc1
InChIInChI=1S/C22H16F3N3O3S/c1-13(29)31-17-9-3-14(4-10-17)18-12-32-21(26-18)28-19(11-20(27-28)22(23,24)25)15-5-7-16(30-2)8-6-15/h3-12H,1-2H3
InChIKeyPEBUVUCWEMMRAO-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.62
Rot. Bonds5

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

[4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate (PubChem CID 1496742) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
PubChem CID1496742
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name[4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(OC(C)=O)cc3)cs2)cc1
InChIInChI=1S/C22H16F3N3O3S/c1-13(29)31-17-9-3-14(4-10-17)18-12-32-21(26-18)28-19(11-20(27-28)22(23,24)25)15-5-7-16(30-2)8-6-15/h3-12H,1-2H3
InChIKeyPEBUVUCWEMMRAO-UHFFFAOYSA-N
XLogP5.62
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The IUPAC name of [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate (CID 1496742) is [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The canonical SMILES for [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate is COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(OC(C)=O)cc3)cs2)cc1.
What is the InChIKey of [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
The InChIKey is PEBUVUCWEMMRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-13(29)31-17-9-3-14(4-10-17)18-12-32-21(26-18)28-19(11-20(27-28)22(23,24)25)15-5-7-16(30-2)8-6-15/h3-12H,1-2H3.
What are the key properties of [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate?
[4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate has a molecular weight of 459.45 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]phenyl] acetate is sourced from PubChem (CID 1496742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).