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

C17H13F4N3O2S — CID 17037055

IUPACethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)C(F)F
InChIInChI=1S/C17H13F4N3O2S/c1-2-26-14(25)11-8-22-24(13(11)17(20,21)15(18)19)16-23-12(9-27-16)10-6-4-3-5-7-10/h3-9,15H,2H2,1H3
InChIKeyWKYQIYPBNALQBJ-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.53
Rot. Bonds6

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

ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate (PubChem CID 17037055) has the molecular formula C17H13F4N3O2S and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate
PubChem CID17037055
Molecular FormulaC17H13F4N3O2S
Molecular Weight399.37 g/mol
Exact Mass399.07
IUPAC Nameethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)C(F)F
InChIInChI=1S/C17H13F4N3O2S/c1-2-26-14(25)11-8-22-24(13(11)17(20,21)15(18)19)16-23-12(9-27-16)10-6-4-3-5-7-10/h3-9,15H,2H2,1H3
InChIKeyWKYQIYPBNALQBJ-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate (CID 17037055) is ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)C(F)F.
What is the InChIKey of ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate?
The InChIKey is WKYQIYPBNALQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O2S/c1-2-26-14(25)11-8-22-24(13(11)17(20,21)15(18)19)16-23-12(9-27-16)10-6-4-3-5-7-10/h3-9,15H,2H2,1H3.
What are the key properties of ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate?
ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 4.53, 6 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-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 17037055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).