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

C24H20F3N3O3S — CID 143872472

IUPACethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(-c2nc(-c3cccc(OCc4ccccc4)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C24H20F3N3O3S/c1-2-32-21(31)12-18-13-28-30(22(18)24(25,26)27)23-29-20(15-34-23)17-9-6-10-19(11-17)33-14-16-7-4-3-5-8-16/h3-11,13,15H,2,12,14H2,1H3
InChIKeyKMLUIVUDYBUOBF-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.70
Rot. Bonds8

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

ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate (PubChem CID 143872472) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate
PubChem CID143872472
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC Nameethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(-c2nc(-c3cccc(OCc4ccccc4)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C24H20F3N3O3S/c1-2-32-21(31)12-18-13-28-30(22(18)24(25,26)27)23-29-20(15-34-23)17-9-6-10-19(11-17)33-14-16-7-4-3-5-8-16/h3-11,13,15H,2,12,14H2,1H3
InChIKeyKMLUIVUDYBUOBF-UHFFFAOYSA-N
XLogP5.70
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate (CID 143872472) is ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate is CCOC(=O)Cc1cnn(-c2nc(-c3cccc(OCc4ccccc4)c3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate?
The InChIKey is KMLUIVUDYBUOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c1-2-32-21(31)12-18-13-28-30(22(18)24(25,26)27)23-29-20(15-34-23)17-9-6-10-19(11-17)33-14-16-7-4-3-5-8-16/h3-11,13,15H,2,12,14H2,1H3.
What are the key properties of ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate?
ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate has a molecular weight of 487.50 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 143872472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).