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

C13H11BrF2N4S — CID 79284234

IUPAC6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3c(F)cc(Br)cc3F)c21
InChIInChI=1S/C13H11BrF2N4S/c1-3-19-12-10(6(2)18-19)17-13(21)20(12)11-8(15)4-7(14)5-9(11)16/h4-5H,3H2,1-2H3,(H,17,21)
InChIKeyNOMVEYFRLWBPNQ-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.25
Rot. Bonds2

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

6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79284234) has the molecular formula C13H11BrF2N4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79284234
Molecular FormulaC13H11BrF2N4S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC Name6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3c(F)cc(Br)cc3F)c21
InChIInChI=1S/C13H11BrF2N4S/c1-3-19-12-10(6(2)18-19)17-13(21)20(12)11-8(15)4-7(14)5-9(11)16/h4-5H,3H2,1-2H3,(H,17,21)
InChIKeyNOMVEYFRLWBPNQ-UHFFFAOYSA-N
XLogP4.25
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.25
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-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79284234) is 6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(-c3c(F)cc(Br)cc3F)c21.
What is the InChIKey of 6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is NOMVEYFRLWBPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N4S/c1-3-19-12-10(6(2)18-19)17-13(21)20(12)11-8(15)4-7(14)5-9(11)16/h4-5H,3H2,1-2H3,(H,17,21).
What are the key properties of 6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 373.23 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79284234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).