(E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one

C23H17BrFN3O2S — CID 155523975

IUPAC(E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2/C=C/C(=O)c2cc(Br)ccc2O)s1
InChIInChI=1S/C23H17BrFN3O2S/c1-13-23(31-14(2)26-13)22-15(12-28(27-22)18-7-5-17(25)6-8-18)3-9-20(29)19-11-16(24)4-10-21(19)30/h3-12,30H,1-2H3/b9-3+
InChIKeyLCUWGYAGNTXZOA-YCRREMRBSA-N
MW498.38 g/mol
LogP6.12
Rot. Bonds5

About (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155523975) has the molecular formula C23H17BrFN3O2S and a molecular weight of 498.38 g/mol. Its IUPAC name is (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one
PubChem CID155523975
Molecular FormulaC23H17BrFN3O2S
Molecular Weight498.38 g/mol
Exact Mass497.02
IUPAC Name(E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one
SMILESCc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2/C=C/C(=O)c2cc(Br)ccc2O)s1
InChIInChI=1S/C23H17BrFN3O2S/c1-13-23(31-14(2)26-13)22-15(12-28(27-22)18-7-5-17(25)6-8-18)3-9-20(29)19-11-16(24)4-10-21(19)30/h3-12,30H,1-2H3/b9-3+
InChIKeyLCUWGYAGNTXZOA-YCRREMRBSA-N
XLogP6.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one (CID 155523975) is (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one is Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2/C=C/C(=O)c2cc(Br)ccc2O)s1.
What is the InChIKey of (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?
The InChIKey is LCUWGYAGNTXZOA-YCRREMRBSA-N. The full InChI is InChI=1S/C23H17BrFN3O2S/c1-13-23(31-14(2)26-13)22-15(12-28(27-22)18-7-5-17(25)6-8-18)3-9-20(29)19-11-16(24)4-10-21(19)30/h3-12,30H,1-2H3/b9-3+.
What are the key properties of (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?
(E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 498.38 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155523975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).