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

C9H10F4N4S — CID 114169156

IUPAC1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F
InChIInChI=1S/C9H10F4N4S/c1-4-5-6(16(2)15-4)17(8(18)14-5)3-9(12,13)7(10)11/h7H,3H2,1-2H3,(H,14,18)
InChIKeyAZNQZTBRZBMLEW-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.64
Rot. Bonds3

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

1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 114169156) has the molecular formula C9H10F4N4S and a molecular weight of 282.27 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID114169156
Molecular FormulaC9H10F4N4S
Molecular Weight282.27 g/mol
Exact Mass282.06
IUPAC Name1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F
InChIInChI=1S/C9H10F4N4S/c1-4-5-6(16(2)15-4)17(8(18)14-5)3-9(12,13)7(10)11/h7H,3H2,1-2H3,(H,14,18)
InChIKeyAZNQZTBRZBMLEW-UHFFFAOYSA-N
XLogP2.64
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106290400
6-(2-cyclopentylethyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294708
1,3-dimethyl-6-(2-methylsulfonylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294852
7-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 106290389
6-[(2-fluorophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294769
6-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297116
5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole
CID 106294984
3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
CID 106290343
1,3-dimethyl-6-[(1-methylpyrrolidin-3-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294276
N-[3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propyl]methanesulfonamide
CID 106338233
1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294564
1,3-dimethyl-6-(3-methylbutan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294770

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 114169156) is 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F.
What is the InChIKey of 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is AZNQZTBRZBMLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N4S/c1-4-5-6(16(2)15-4)17(8(18)14-5)3-9(12,13)7(10)11/h7H,3H2,1-2H3,(H,14,18).
What are the key properties of 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 282.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 114169156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).