1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol

C20H20F3N3O2S — CID 89139097

IUPAC1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol
SMILESC=C(O)c1cnn(Cc2nc(-c3cc(OC(C)CC)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C20H20F3N3O2S/c1-4-12(2)28-17-6-14(5-16(7-17)20(21,22)23)18-11-29-19(25-18)10-26-9-15(8-24-26)13(3)27/h5-9,11-12,27H,3-4,10H2,1-2H3
InChIKeyCOCCZWFNSSJPNL-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.78
Rot. Bonds7

About 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol

1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol (PubChem CID 89139097) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol.

Molecular Properties

Compound Name1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol
PubChem CID89139097
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol
SMILESC=C(O)c1cnn(Cc2nc(-c3cc(OC(C)CC)cc(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C20H20F3N3O2S/c1-4-12(2)28-17-6-14(5-16(7-17)20(21,22)23)18-11-29-19(25-18)10-26-9-15(8-24-26)13(3)27/h5-9,11-12,27H,3-4,10H2,1-2H3
InChIKeyCOCCZWFNSSJPNL-UHFFFAOYSA-N
XLogP5.78
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol?
The IUPAC name of 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol (CID 89139097) is 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol.
What is the SMILES notation for 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol?
The canonical SMILES for 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol is C=C(O)c1cnn(Cc2nc(-c3cc(OC(C)CC)cc(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol?
The InChIKey is COCCZWFNSSJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-4-12(2)28-17-6-14(5-16(7-17)20(21,22)23)18-11-29-19(25-18)10-26-9-15(8-24-26)13(3)27/h5-9,11-12,27H,3-4,10H2,1-2H3.
What are the key properties of 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol?
1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol has a molecular weight of 423.46 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol is sourced from PubChem (CID 89139097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).