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

C17H12ClF3N4O3S — CID 66939162

IUPACethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C(=O)Nc3cccc(Cl)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O3S/c1-2-28-15(27)11-7-22-25(13(11)17(19,20)21)16-24-12(8-29-16)14(26)23-10-5-3-4-9(18)6-10/h3-8H,2H2,1H3,(H,23,26)
InChIKeyNHBVEEKBNLLJBU-UHFFFAOYSA-N
MW444.82 g/mol
LogP4.43
Rot. Bonds5

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

ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 66939162) has the molecular formula C17H12ClF3N4O3S and a molecular weight of 444.82 g/mol. Its IUPAC name is ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID66939162
Molecular FormulaC17H12ClF3N4O3S
Molecular Weight444.82 g/mol
Exact Mass444.03
IUPAC Nameethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(C(=O)Nc3cccc(Cl)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O3S/c1-2-28-15(27)11-7-22-25(13(11)17(19,20)21)16-24-12(8-29-16)14(26)23-10-5-3-4-9(18)6-10/h3-8H,2H2,1H3,(H,23,26)
InChIKeyNHBVEEKBNLLJBU-UHFFFAOYSA-N
XLogP4.43
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697628
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 34704453
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617
ethyl 1-[4-[(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112845415
ethyl 2-[2-[[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 24666390
ethyl 5-(trifluoromethyl)-1-[4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 90831906
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 4-[(3-fluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697629
ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 16948832
N-[3-(carbamoylamino)phenyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33439470

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 66939162) is ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(C(=O)Nc3cccc(Cl)c3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is NHBVEEKBNLLJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3S/c1-2-28-15(27)11-7-22-25(13(11)17(19,20)21)16-24-12(8-29-16)14(26)23-10-5-3-4-9(18)6-10/h3-8H,2H2,1H3,(H,23,26).
What are the key properties of ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 444.82 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 66939162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).