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

C15H11F4N3O2S — CID 17037058

IUPACethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1C(F)(F)C(F)F
InChIInChI=1S/C15H11F4N3O2S/c1-2-24-12(23)8-7-20-22(11(8)15(18,19)13(16)17)14-21-9-5-3-4-6-10(9)25-14/h3-7,13H,2H2,1H3
InChIKeyHYXDHHJPSRKHLP-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.02
Rot. Bonds5

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

ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate (PubChem CID 17037058) has the molecular formula C15H11F4N3O2S and a molecular weight of 373.33 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate
PubChem CID17037058
Molecular FormulaC15H11F4N3O2S
Molecular Weight373.33 g/mol
Exact Mass373.05
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1C(F)(F)C(F)F
InChIInChI=1S/C15H11F4N3O2S/c1-2-24-12(23)8-7-20-22(11(8)15(18,19)13(16)17)14-21-9-5-3-4-6-10(9)25-14/h3-7,13H,2H2,1H3
InChIKeyHYXDHHJPSRKHLP-UHFFFAOYSA-N
XLogP4.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.02
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

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
ethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1482619
ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1486735
ethyl 5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-4-carboxylate
CID 1818824
Ethyl 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1484089
Ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2746843
3-Hydroxypropyl 5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 9978965
Ethyl 5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
CID 2746842

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate (CID 17037058) is ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1C(F)(F)C(F)F.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate?
The InChIKey is HYXDHHJPSRKHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O2S/c1-2-24-12(23)8-7-20-22(11(8)15(18,19)13(16)17)14-21-9-5-3-4-6-10(9)25-14/h3-7,13H,2H2,1H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate?
ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate has a molecular weight of 373.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)-5-(1,1,2,2-tetrafluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 17037058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).