5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one

C12H8BrN3O2S — CID 140960229

IUPAC5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
SMILESO=C1C=C(n2cc(-c3cccc(Br)c3)cn2)S(=O)N1
InChIInChI=1S/C12H8BrN3O2S/c13-10-3-1-2-8(4-10)9-6-14-16(7-9)12-5-11(17)15-19(12)18/h1-7H,(H,15,17)
InChIKeyXPEXBDCYBVEDJH-UHFFFAOYSA-N
MW338.19 g/mol
LogP1.90
Rot. Bonds2

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

5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one (PubChem CID 140960229) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
PubChem CID140960229
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
SMILESO=C1C=C(n2cc(-c3cccc(Br)c3)cn2)S(=O)N1
InChIInChI=1S/C12H8BrN3O2S/c13-10-3-1-2-8(4-10)9-6-14-16(7-9)12-5-11(17)15-19(12)18/h1-7H,(H,15,17)
InChIKeyXPEXBDCYBVEDJH-UHFFFAOYSA-N
XLogP1.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-oxo-5-(4-pyrimidin-5-ylpyrazol-1-yl)-1,2-thiazol-3-one
CID 140960291
1-oxo-5-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrazol-1-yl]-1,2-thiazol-3-one
CID 140960481
5-[4-(1H-inden-2-yl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960341
5-[4-[4-[(2,6-dimethylphenyl)methoxy]phenyl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960605
4-[4-[1-(1,3-dioxo-1,2-thiazol-5-yl)pyrazol-4-yl]phenoxy]benzonitrile
CID 140960454
1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole
CID 104508555
5-[4-[1-(benzenesulfonyl)indol-3-yl]pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960577
5-[4-(2,6-dimethoxy-3-pyridinyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one
CID 140960331
5-(5-methyl-3-phenylpyrazol-1-yl)-1-oxo-1,2-thiazol-3-one
CID 140960441
1-(3-bromophenyl)-4-(4,5-dihydro-1H-imidazol-2-yl)pyrazole
CID 57394916
1-oxo-5-[5-[3-(2-oxopropyl)phenyl]indazol-1-yl]-1,2-thiazol-3-one
CID 159323023
1-(3-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]pyrazole
CID 135344077

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one (CID 140960229) is 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one is O=C1C=C(n2cc(-c3cccc(Br)c3)cn2)S(=O)N1.
What is the InChIKey of 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is XPEXBDCYBVEDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c13-10-3-1-2-8(4-10)9-6-14-16(7-9)12-5-11(17)15-19(12)18/h1-7H,(H,15,17).
What are the key properties of 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one?
5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 338.19 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromophenyl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 140960229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).