2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C18H14BrN3OS — CID 57395707

IUPAC2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)=N1
InChIInChI=1S/C18H14BrN3OS/c19-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22(21-15)18-20-17(23)11-24-18/h1-9,16H,10-11H2
InChIKeyILHWBBJDMDWNNH-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.23
Rot. Bonds2

About 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 57395707) has the molecular formula C18H14BrN3OS and a molecular weight of 400.30 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID57395707
Molecular FormulaC18H14BrN3OS
Molecular Weight400.30 g/mol
Exact Mass399.00
IUPAC Name2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)=N1
InChIInChI=1S/C18H14BrN3OS/c19-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22(21-15)18-20-17(23)11-24-18/h1-9,16H,10-11H2
InChIKeyILHWBBJDMDWNNH-UHFFFAOYSA-N
XLogP4.23
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 57395707) is 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccccc2)=N1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is ILHWBBJDMDWNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3OS/c19-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22(21-15)18-20-17(23)11-24-18/h1-9,16H,10-11H2.
What are the key properties of 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 400.30 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 57395707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).