ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C21H17F4N3O3S — CID 4642840

IUPACethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccc4ccccc4c3)CC2(O)C(F)(F)C(F)F)n1
InChIInChI=1S/C21H17F4N3O3S/c1-2-31-17(29)16-11-32-19(26-16)28-20(30,21(24,25)18(22)23)10-15(27-28)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,18,30H,2,10H2,1H3
InChIKeyGLYJZTRVZIQETC-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.68
Rot. Bonds6

About ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 4642840) has the molecular formula C21H17F4N3O3S and a molecular weight of 467.44 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID4642840
Molecular FormulaC21H17F4N3O3S
Molecular Weight467.44 g/mol
Exact Mass467.09
IUPAC Nameethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccc4ccccc4c3)CC2(O)C(F)(F)C(F)F)n1
InChIInChI=1S/C21H17F4N3O3S/c1-2-31-17(29)16-11-32-19(26-16)28-20(30,21(24,25)18(22)23)10-15(27-28)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,18,30H,2,10H2,1H3
InChIKeyGLYJZTRVZIQETC-UHFFFAOYSA-N
XLogP4.68
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 4642840) is ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2N=C(c3ccc4ccccc4c3)CC2(O)C(F)(F)C(F)F)n1.
What is the InChIKey of ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is GLYJZTRVZIQETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3S/c1-2-31-17(29)16-11-32-19(26-16)28-20(30,21(24,25)18(22)23)10-15(27-28)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,18,30H,2,10H2,1H3.
What are the key properties of ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 467.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-3-naphthalen-2-yl-5-(1,1,2,2-tetrafluoroethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4642840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).