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

C18H14BrN3OS — CID 57394877

IUPAC2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(Br)cc2)=N1
InChIInChI=1S/C18H14BrN3OS/c19-14-8-6-13(7-9-14)16-10-15(12-4-2-1-3-5-12)21-22(16)18-20-17(23)11-24-18/h1-9,16H,10-11H2
InChIKeyVZUOXKTTZJFLLO-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.23
Rot. Bonds2

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

2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 57394877) has the molecular formula C18H14BrN3OS and a molecular weight of 400.30 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID57394877
Molecular FormulaC18H14BrN3OS
Molecular Weight400.30 g/mol
Exact Mass399.00
IUPAC Name2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(Br)cc2)=N1
InChIInChI=1S/C18H14BrN3OS/c19-14-8-6-13(7-9-14)16-10-15(12-4-2-1-3-5-12)21-22(16)18-20-17(23)11-24-18/h1-9,16H,10-11H2
InChIKeyVZUOXKTTZJFLLO-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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Related Compounds

2-[3-(4-Bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57345615
2-[5-(4-Methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57399196
2-[5-(4-Bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 90676758
2-[5-(4-Bromophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 90676767
2-({2-[3-(4-Bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-oxoethyl}sulfanyl)-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-8-one
CID 4670620
2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
CID 5227427
2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390420
2-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390422
2-[3,5-Bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390435
2-[3,5-Bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57390436
2-[5-(4-Bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57392219
2-[3-(4-Fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57393973

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 57394877) is 2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1CSC(N2N=C(c3ccccc3)CC2c2ccc(Br)cc2)=N1.
What is the InChIKey of 2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is VZUOXKTTZJFLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3OS/c19-14-8-6-13(7-9-14)16-10-15(12-4-2-1-3-5-12)21-22(16)18-20-17(23)11-24-18/h1-9,16H,10-11H2.
What are the key properties of 2-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[3-(4-bromophenyl)-5-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-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 57394877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).