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

C13H12BrFN4S — CID 79299973

IUPAC6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN4S/c1-3-10-11-12(18(2)17-10)19(13(20)16-11)7-4-5-8(14)9(15)6-7/h4-6H,3H2,1-2H3,(H,16,20)
InChIKeyQPOXADQMBVYLPF-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.89
Rot. Bonds2

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

6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79299973) has the molecular formula C13H12BrFN4S and a molecular weight of 355.24 g/mol. Its IUPAC name is 6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79299973
Molecular FormulaC13H12BrFN4S
Molecular Weight355.24 g/mol
Exact Mass354.00
IUPAC Name6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN4S/c1-3-10-11-12(18(2)17-10)19(13(20)16-11)7-4-5-8(14)9(15)6-7/h4-6H,3H2,1-2H3,(H,16,20)
InChIKeyQPOXADQMBVYLPF-UHFFFAOYSA-N
XLogP3.89
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.89
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-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79299973) is 6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Br)c(F)c1.
What is the InChIKey of 6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is QPOXADQMBVYLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4S/c1-3-10-11-12(18(2)17-10)19(13(20)16-11)7-4-5-8(14)9(15)6-7/h4-6H,3H2,1-2H3,(H,16,20).
What are the key properties of 6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 355.24 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-fluorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79299973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).