ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate

C17H11F6N3O2S — CID 2746842

IUPACethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C17H11F6N3O2S/c1-2-28-14(27)11-7-24-26(13(11)17(21,22)23)15-25-12(8-29-15)9-4-3-5-10(6-9)16(18,19)20/h3-8H,2H2,1H3
InChIKeyVWKARJAISDZRGP-UHFFFAOYSA-N
MW435.35 g/mol
LogP5.21
Rot. Bonds4

About ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate

ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate (PubChem CID 2746842) has the molecular formula C17H11F6N3O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
PubChem CID2746842
Molecular FormulaC17H11F6N3O2S
Molecular Weight435.35 g/mol
Exact Mass435.05
IUPAC Nameethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C17H11F6N3O2S/c1-2-28-14(27)11-7-24-26(13(11)17(21,22)23)15-25-12(8-29-15)9-4-3-5-10(6-9)16(18,19)20/h3-8H,2H2,1H3
InChIKeyVWKARJAISDZRGP-UHFFFAOYSA-N
XLogP5.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1472670
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482625
1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482626
1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1488490
1-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1491790
N-(3-Hydroxypropyl)-5-methyl-1-(4-(3-(trifluoromethyl)phenyl)thiazol-2-yl)-1H-pyrazole-4-carboxamide
CID 9953357
5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylic Acid
CID 10269473
5-Trifluoromethyl-1-[4-(3-trifluoromethyl-phenyl)-thiazol-2-yl]-1H-pyrazole-4-carboxylic acid (3-diethylamino-propyl)-amide
CID 10369377
ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 985655
ethyl 1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472667
ethyl 1-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472845
ethyl 1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482614

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate (CID 2746842) is ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The InChIKey is VWKARJAISDZRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3O2S/c1-2-28-14(27)11-7-24-26(13(11)17(21,22)23)15-25-12(8-29-15)9-4-3-5-10(6-9)16(18,19)20/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate has a molecular weight of 435.35 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 2746842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).