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

C22H16F3N3O2S — CID 3837157

IUPACethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C22H16F3N3O2S/c1-2-30-20(29)17-12-26-28(19(17)22(23,24)25)21-27-18(13-31-21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,2H2,1H3
InChIKeyNQGSJOMVWAYGBG-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.86
Rot. Bonds5

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

ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 3837157) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID3837157
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Nameethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C22H16F3N3O2S/c1-2-30-20(29)17-12-26-28(19(17)22(23,24)25)21-27-18(13-31-21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,2H2,1H3
InChIKeyNQGSJOMVWAYGBG-UHFFFAOYSA-N
XLogP5.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
ethyl 5-amino-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 4140110
ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 66939162
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1482612
ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 90831906
ethyl 5-[[methyl-[(1S)-1-(1,2-oxazol-3-yl)ethyl]amino]methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 25327664
ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 45182864
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1474440
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 68869688

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 3837157) is ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is NQGSJOMVWAYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-2-30-20(29)17-12-26-28(19(17)22(23,24)25)21-27-18(13-31-21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3837157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).