2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C11H9BrFN5OS — CID 56838563

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn(-c2nn3c(=O)c(F)c(C)nc3s2)c(C)c1Br
InChIInChI=1S/C11H9BrFN5OS/c1-4-7(12)6(3)17(15-4)11-16-18-9(19)8(13)5(2)14-10(18)20-11/h1-3H3
InChIKeyTUPSZBFIRSFSCI-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.16
Rot. Bonds1

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 56838563) has the molecular formula C11H9BrFN5OS and a molecular weight of 358.20 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID56838563
Molecular FormulaC11H9BrFN5OS
Molecular Weight358.20 g/mol
Exact Mass356.97
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn(-c2nn3c(=O)c(F)c(C)nc3s2)c(C)c1Br
InChIInChI=1S/C11H9BrFN5OS/c1-4-7(12)6(3)17(15-4)11-16-18-9(19)8(13)5(2)14-10(18)20-11/h1-3H3
InChIKeyTUPSZBFIRSFSCI-UHFFFAOYSA-N
XLogP2.16
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 56838563) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn(-c2nn3c(=O)c(F)c(C)nc3s2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is TUPSZBFIRSFSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN5OS/c1-4-7(12)6(3)17(15-4)11-16-18-9(19)8(13)5(2)14-10(18)20-11/h1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 358.20 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 56838563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).