5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole

C18H9Br3FN3S — CID 5221998

IUPAC5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESFc1ccc(-c2cc(Br)nn2-c2nc(-c3ccc(Br)cc3)c(Br)s2)cc1
InChIInChI=1S/C18H9Br3FN3S/c19-12-5-1-11(2-6-12)16-17(21)26-18(23-16)25-14(9-15(20)24-25)10-3-7-13(22)8-4-10/h1-9H
InChIKeyVIAFMXTUQCTXLA-UHFFFAOYSA-N
MW558.07 g/mol
LogP7.09
Rot. Bonds3

About 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole

5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole (PubChem CID 5221998) has the molecular formula C18H9Br3FN3S and a molecular weight of 558.07 g/mol. Its IUPAC name is 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole
PubChem CID5221998
Molecular FormulaC18H9Br3FN3S
Molecular Weight558.07 g/mol
Exact Mass554.81
IUPAC Name5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESFc1ccc(-c2cc(Br)nn2-c2nc(-c3ccc(Br)cc3)c(Br)s2)cc1
InChIInChI=1S/C18H9Br3FN3S/c19-12-5-1-11(2-6-12)16-17(21)26-18(23-16)25-14(9-15(20)24-25)10-3-7-13(22)8-4-10/h1-9H
InChIKeyVIAFMXTUQCTXLA-UHFFFAOYSA-N
XLogP7.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.07
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole?
The IUPAC name of 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole (CID 5221998) is 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole?
The canonical SMILES for 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole is Fc1ccc(-c2cc(Br)nn2-c2nc(-c3ccc(Br)cc3)c(Br)s2)cc1.
What is the InChIKey of 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole?
The InChIKey is VIAFMXTUQCTXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br3FN3S/c19-12-5-1-11(2-6-12)16-17(21)26-18(23-16)25-14(9-15(20)24-25)10-3-7-13(22)8-4-10/h1-9H.
What are the key properties of 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole?
5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole has a molecular weight of 558.07 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-bromo-5-(4-fluorophenyl)pyrazol-1-yl]-4-(4-bromophenyl)-1,3-thiazole is sourced from PubChem (CID 5221998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).