6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

C13H11BrF2N4S — CID 79278109

IUPAC6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H11BrF2N4S/c1-3-9-10-12(19(2)18-9)20(13(21)17-10)11-7(15)4-6(14)5-8(11)16/h4-5H,3H2,1-2H3,(H,17,21)
InChIKeyQVGATYLIMCJRTK-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.02
Rot. Bonds2

About 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79278109) has the molecular formula C13H11BrF2N4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79278109
Molecular FormulaC13H11BrF2N4S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC Name6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H11BrF2N4S/c1-3-9-10-12(19(2)18-9)20(13(21)17-10)11-7(15)4-6(14)5-8(11)16/h4-5H,3H2,1-2H3,(H,17,21)
InChIKeyQVGATYLIMCJRTK-UHFFFAOYSA-N
XLogP4.02
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79278109) is 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2-c1c(F)cc(Br)cc1F.
What is the InChIKey of 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is QVGATYLIMCJRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N4S/c1-3-9-10-12(19(2)18-9)20(13(21)17-10)11-7(15)4-6(14)5-8(11)16/h4-5H,3H2,1-2H3,(H,17,21).
What are the key properties of 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 373.23 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2,6-difluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79278109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).