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

C16H12F3N3O2S — CID 1486735

IUPACethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIInChI=1S/C16H12F3N3O2S/c1-2-24-14(23)11-8-20-22(13(11)16(17,18)19)15-21-12(9-25-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyXBROEAFTUKWFEL-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.19
Rot. Bonds4

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

ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 1486735) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID1486735
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Nameethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIInChI=1S/C16H12F3N3O2S/c1-2-24-14(23)11-8-20-22(13(11)16(17,18)19)15-21-12(9-25-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyXBROEAFTUKWFEL-UHFFFAOYSA-N
XLogP4.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.19
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
5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylic Acid
CID 10269473
methyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 850531
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
methyl 5-amino-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 3768908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 1486735) is ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is XBROEAFTUKWFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-2-24-14(23)11-8-20-22(13(11)16(17,18)19)15-21-12(9-25-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 367.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 1486735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).