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

C19H16BrN3OS — CID 57345615

IUPAC2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C19H16BrN3OS/c1-12-2-4-13(5-3-12)16-10-17(14-6-8-15(20)9-7-14)23(22-16)19-21-18(24)11-25-19/h2-9,17H,10-11H2,1H3
InChIKeyDMSGOCXLZYJECI-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.54
Rot. Bonds2

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

2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 57345615) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID57345615
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC Name2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C19H16BrN3OS/c1-12-2-4-13(5-3-12)16-10-17(14-6-8-15(20)9-7-14)23(22-16)19-21-18(24)11-25-19/h2-9,17H,10-11H2,1H3
InChIKeyDMSGOCXLZYJECI-UHFFFAOYSA-N
XLogP4.54
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-Methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 57399196
2-[5-(3,4-Dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 71451497
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-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 57345615) is 2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is DMSGOCXLZYJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c1-12-2-4-13(5-3-12)16-10-17(14-6-8-15(20)9-7-14)23(22-16)19-21-18(24)11-25-19/h2-9,17H,10-11H2,1H3.
What are the key properties of 2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 414.33 g/mol, XLogP of 4.54, 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-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 57345615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).