4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile

C13H10BrN5S — CID 107799498

IUPAC4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1cc(Br)ccc1C#N
InChIInChI=1S/C13H10BrN5S/c1-7-11-12(18(2)17-7)19(13(20)16-11)10-5-9(14)4-3-8(10)6-15/h3-5H,1-2H3,(H,16,20)
InChIKeyUKJLXPDKJHAWMB-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.36
Rot. Bonds1

About 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile

4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile (PubChem CID 107799498) has the molecular formula C13H10BrN5S and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
PubChem CID107799498
Molecular FormulaC13H10BrN5S
Molecular Weight348.23 g/mol
Exact Mass346.98
IUPAC Name4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1cc(Br)ccc1C#N
InChIInChI=1S/C13H10BrN5S/c1-7-11-12(18(2)17-7)19(13(20)16-11)10-5-9(14)4-3-8(10)6-15/h3-5H,1-2H3,(H,16,20)
InChIKeyUKJLXPDKJHAWMB-UHFFFAOYSA-N
XLogP3.36
TPSA62.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-bromo-5-methoxyphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 82860712
6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 102854217
6-(3-bromo-5-methylphenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107584318
6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305183
4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 114902301
4-bromo-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107799527
6-(2,6-dichlorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297411
6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79295221
2-(5-amino-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl)-5-bromobenzonitrile
CID 82703597
2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile
CID 107799546
1,3-dimethyl-6-(4-methylsulfonylphenyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79273432
4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile
CID 84706834

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile (CID 107799498) is 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile is Cc1nn(C)c2c1[nH]c(=S)n2-c1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile?
The InChIKey is UKJLXPDKJHAWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5S/c1-7-11-12(18(2)17-7)19(13(20)16-11)10-5-9(14)4-3-8(10)6-15/h3-5H,1-2H3,(H,16,20).
What are the key properties of 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile?
4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile has a molecular weight of 348.23 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile is sourced from PubChem (CID 107799498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).