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

C15H12F3N3O2S — CID 985655

IUPACethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C(F)(F)F
InChIInChI=1S/C15H12F3N3O2S/c1-3-23-13(22)9-7-19-21(12(9)15(16,17)18)14-20-11-8(2)5-4-6-10(11)24-14/h4-7H,3H2,1-2H3
InChIKeyBIIOHSYEMBEXKO-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.99
Rot. Bonds3

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

ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 985655) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID985655
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Nameethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C(F)(F)F
InChIInChI=1S/C15H12F3N3O2S/c1-3-23-13(22)9-7-19-21(12(9)15(16,17)18)14-20-11-8(2)5-4-6-10(11)24-14/h4-7H,3H2,1-2H3
InChIKeyBIIOHSYEMBEXKO-UHFFFAOYSA-N
XLogP3.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(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
1-[5-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazol-4-yl]ethanone
CID 1818825
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-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
ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 11841842

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 985655) is ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3c(C)cccc3s2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BIIOHSYEMBEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-3-23-13(22)9-7-19-21(12(9)15(16,17)18)14-20-11-8(2)5-4-6-10(11)24-14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 985655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).