6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

C13H13BrN4OS — CID 82860712

IUPAC6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCOc1cc(Br)cc(-n2c(=S)[nH]c3c(C)nn(C)c32)c1
InChIInChI=1S/C13H13BrN4OS/c1-7-11-12(17(2)16-7)18(13(20)15-11)9-4-8(14)5-10(6-9)19-3/h4-6H,1-3H3,(H,15,20)
InChIKeyZWZLQHHRYBKTLQ-UHFFFAOYSA-N
MW353.25 g/mol
LogP3.50
Rot. Bonds2

About 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 82860712) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID82860712
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC Name6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCOc1cc(Br)cc(-n2c(=S)[nH]c3c(C)nn(C)c32)c1
InChIInChI=1S/C13H13BrN4OS/c1-7-11-12(17(2)16-7)18(13(20)15-11)9-4-8(14)5-10(6-9)19-3/h4-6H,1-3H3,(H,15,20)
InChIKeyZWZLQHHRYBKTLQ-UHFFFAOYSA-N
XLogP3.50
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 82860712) is 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is COc1cc(Br)cc(-n2c(=S)[nH]c3c(C)nn(C)c32)c1.
What is the InChIKey of 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is ZWZLQHHRYBKTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c1-7-11-12(17(2)16-7)18(13(20)15-11)9-4-8(14)5-10(6-9)19-3/h4-6H,1-3H3,(H,15,20).
What are the key properties of 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 353.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 82860712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).