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

C14H14F2N4S — CID 79281236

IUPAC6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)cc1F
InChIInChI=1S/C14H14F2N4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(15)7-9(11)16/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyYYAUFOUQJGGQCZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.65
Rot. Bonds3

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

6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79281236) has the molecular formula C14H14F2N4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79281236
Molecular FormulaC14H14F2N4S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)cc1F
InChIInChI=1S/C14H14F2N4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(15)7-9(11)16/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyYYAUFOUQJGGQCZ-UHFFFAOYSA-N
XLogP3.65
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.65
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-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79281236) is 6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)cc1F.
What is the InChIKey of 6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is YYAUFOUQJGGQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(15)7-9(11)16/h5-7H,3-4H2,1-2H3,(H,17,21).
What are the key properties of 6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 308.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79281236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).