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

C17H11F3N4O2S — CID 2746843

IUPACethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(C#N)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C17H11F3N4O2S/c1-2-26-15(25)12-8-22-24(14(12)17(18,19)20)16-23-13(9-27-16)11-5-3-10(7-21)4-6-11/h3-6,8-9H,2H2,1H3
InChIKeyCQMNURLPFNISNS-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.06
Rot. Bonds4

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

ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2746843) has the molecular formula C17H11F3N4O2S and a molecular weight of 392.36 g/mol. Its IUPAC name is ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2746843
Molecular FormulaC17H11F3N4O2S
Molecular Weight392.36 g/mol
Exact Mass392.06
IUPAC Nameethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(C#N)cc3)cs2)c1C(F)(F)F
InChIInChI=1S/C17H11F3N4O2S/c1-2-26-15(25)12-8-22-24(14(12)17(18,19)20)16-23-13(9-27-16)11-5-3-10(7-21)4-6-11/h3-6,8-9H,2H2,1H3
InChIKeyCQMNURLPFNISNS-UHFFFAOYSA-N
XLogP4.06
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 2746843) is ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccc(C#N)cc3)cs2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CQMNURLPFNISNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S/c1-2-26-15(25)12-8-22-24(14(12)17(18,19)20)16-23-13(9-27-16)11-5-3-10(7-21)4-6-11/h3-6,8-9H,2H2,1H3.
What are the key properties of ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 392.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).