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

C13H12BrFN4S — CID 79305183

IUPAC6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3cc(Br)ccc3F)c21
InChIInChI=1S/C13H12BrFN4S/c1-3-18-12-11(7(2)17-18)16-13(20)19(12)10-6-8(14)4-5-9(10)15/h4-6H,3H2,1-2H3,(H,16,20)
InChIKeyKDUQBEUJINOSOO-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.11
Rot. Bonds2

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

6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79305183) has the molecular formula C13H12BrFN4S and a molecular weight of 355.24 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79305183
Molecular FormulaC13H12BrFN4S
Molecular Weight355.24 g/mol
Exact Mass354.00
IUPAC Name6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3cc(Br)ccc3F)c21
InChIInChI=1S/C13H12BrFN4S/c1-3-18-12-11(7(2)17-18)16-13(20)19(12)10-6-8(14)4-5-9(10)15/h4-6H,3H2,1-2H3,(H,16,20)
InChIKeyKDUQBEUJINOSOO-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284234
6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304909
6-(2,3-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305458
6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305591
6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 102806286
1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305385
6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284222
6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 102854217
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
CID 107799498
1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284503
2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile
CID 79283367

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79305183) is 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(-c3cc(Br)ccc3F)c21.
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is KDUQBEUJINOSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4S/c1-3-18-12-11(7(2)17-18)16-13(20)19(12)10-6-8(14)4-5-9(10)15/h4-6H,3H2,1-2H3,(H,16,20).
What are the key properties of 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 355.24 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79305183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).