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

C20H18BrN3OS — CID 71456828

IUPAC2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1C
InChIInChI=1S/C20H18BrN3OS/c1-12-3-4-15(9-13(12)2)17-10-18(14-5-7-16(21)8-6-14)24(23-17)20-22-19(25)11-26-20/h3-9,18H,10-11H2,1-2H3
InChIKeyPKMJAEQVCSVHGQ-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.85
Rot. Bonds2

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

2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 71456828) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID71456828
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1C
InChIInChI=1S/C20H18BrN3OS/c1-12-3-4-15(9-13(12)2)17-10-18(14-5-7-16(21)8-6-14)24(23-17)20-22-19(25)11-26-20/h3-9,18H,10-11H2,1-2H3
InChIKeyPKMJAEQVCSVHGQ-UHFFFAOYSA-N
XLogP4.85
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 71456828) is 2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1C.
What is the InChIKey of 2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is PKMJAEQVCSVHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c1-12-3-4-15(9-13(12)2)17-10-18(14-5-7-16(21)8-6-14)24(23-17)20-22-19(25)11-26-20/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[3-(4-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 428.36 g/mol, XLogP of 4.85, 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-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 71456828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).