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

C10H12F4N4S — CID 106290402

IUPAC3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F
InChIInChI=1S/C10H12F4N4S/c1-3-5-6-7(17(2)16-5)18(9(19)15-6)4-10(13,14)8(11)12/h8H,3-4H2,1-2H3,(H,15,19)
InChIKeyRNYXEFHNJRMGQP-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.90
Rot. Bonds4

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

3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106290402) has the molecular formula C10H12F4N4S and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106290402
Molecular FormulaC10H12F4N4S
Molecular Weight296.29 g/mol
Exact Mass296.07
IUPAC Name3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F
InChIInChI=1S/C10H12F4N4S/c1-3-5-6-7(17(2)16-5)18(9(19)15-6)4-10(13,14)8(11)12/h8H,3-4H2,1-2H3,(H,15,19)
InChIKeyRNYXEFHNJRMGQP-UHFFFAOYSA-N
XLogP2.90
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106290402) is 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F.
What is the InChIKey of 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RNYXEFHNJRMGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N4S/c1-3-5-6-7(17(2)16-5)18(9(19)15-6)4-10(13,14)8(11)12/h8H,3-4H2,1-2H3,(H,15,19).
What are the key properties of 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 296.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106290402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).