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

C11H14F4N4S — CID 106290442

IUPAC1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F
InChIInChI=1S/C11H14F4N4S/c1-3-4-6-7-8(18(2)17-6)19(10(20)16-7)5-11(14,15)9(12)13/h9H,3-5H2,1-2H3,(H,16,20)
InChIKeyQVUGPOVRZALMAO-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.29
Rot. Bonds5

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

1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 106290442) has the molecular formula C11H14F4N4S and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID106290442
Molecular FormulaC11H14F4N4S
Molecular Weight310.32 g/mol
Exact Mass310.09
IUPAC Name1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F
InChIInChI=1S/C11H14F4N4S/c1-3-4-6-7-8(18(2)17-6)19(10(20)16-7)5-11(14,15)9(12)13/h9H,3-5H2,1-2H3,(H,16,20)
InChIKeyQVUGPOVRZALMAO-UHFFFAOYSA-N
XLogP3.29
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.29
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 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 106290442) is 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2CC(F)(F)C(F)F.
What is the InChIKey of 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is QVUGPOVRZALMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N4S/c1-3-4-6-7-8(18(2)17-6)19(10(20)16-7)5-11(14,15)9(12)13/h9H,3-5H2,1-2H3,(H,16,20).
What are the key properties of 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 310.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 106290442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).