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

C12H9BrF2N4S — CID 102854217

IUPAC6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H9BrF2N4S/c1-5-10-11(18(2)17-5)19(12(20)16-10)9-3-6(13)7(14)4-8(9)15/h3-4H,1-2H3,(H,16,20)
InChIKeyGMDWJAZFMDZCED-UHFFFAOYSA-N
MW359.20 g/mol
LogP3.77
Rot. Bonds1

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

6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 102854217) has the molecular formula C12H9BrF2N4S and a molecular weight of 359.20 g/mol. Its IUPAC name is 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID102854217
Molecular FormulaC12H9BrF2N4S
Molecular Weight359.20 g/mol
Exact Mass357.97
IUPAC Name6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H9BrF2N4S/c1-5-10-11(18(2)17-5)19(12(20)16-10)9-3-6(13)7(14)4-8(9)15/h3-4H,1-2H3,(H,16,20)
InChIKeyGMDWJAZFMDZCED-UHFFFAOYSA-N
XLogP3.77
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 102854217) is 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2-c1cc(Br)c(F)cc1F.
What is the InChIKey of 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is GMDWJAZFMDZCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N4S/c1-5-10-11(18(2)17-5)19(12(20)16-10)9-3-6(13)7(14)4-8(9)15/h3-4H,1-2H3,(H,16,20).
What are the key properties of 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 359.20 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2,4-difluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 102854217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).