ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C14H12F3N3O4S — CID 40517194

IUPACethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccco3)C[C@@]2(O)C(F)(F)F)n1
InChIInChI=1S/C14H12F3N3O4S/c1-2-23-11(21)9-7-25-12(18-9)20-13(22,14(15,16)17)6-8(19-20)10-4-3-5-24-10/h3-5,7,22H,2,6H2,1H3/t13-/m1/s1
InChIKeyXZIOXMAOPVZRRW-CYBMUJFWSA-N
MW375.33 g/mol
LogP2.78
Rot. Bonds4

About ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 40517194) has the molecular formula C14H12F3N3O4S and a molecular weight of 375.33 g/mol. Its IUPAC name is ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID40517194
Molecular FormulaC14H12F3N3O4S
Molecular Weight375.33 g/mol
Exact Mass375.05
IUPAC Nameethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2N=C(c3ccco3)C[C@@]2(O)C(F)(F)F)n1
InChIInChI=1S/C14H12F3N3O4S/c1-2-23-11(21)9-7-25-12(18-9)20-13(22,14(15,16)17)6-8(19-20)10-4-3-5-24-10/h3-5,7,22H,2,6H2,1H3/t13-/m1/s1
InChIKeyXZIOXMAOPVZRRW-CYBMUJFWSA-N
XLogP2.78
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 40517194) is ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2N=C(c3ccco3)C[C@@]2(O)C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is XZIOXMAOPVZRRW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H12F3N3O4S/c1-2-23-11(21)9-7-25-12(18-9)20-13(22,14(15,16)17)6-8(19-20)10-4-3-5-24-10/h3-5,7,22H,2,6H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 375.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5R)-3-(furan-2-yl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 40517194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).