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

C11H15F3N4S — CID 79300171

IUPAC1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CCC(F)(F)F
InChIInChI=1S/C11H15F3N4S/c1-3-4-7-8-9(17(2)16-7)18(10(19)15-8)6-5-11(12,13)14/h3-6H2,1-2H3,(H,15,19)
InChIKeyBFFATUJXSVGHOI-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.34
Rot. Bonds4

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

1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79300171) has the molecular formula C11H15F3N4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79300171
Molecular FormulaC11H15F3N4S
Molecular Weight292.33 g/mol
Exact Mass292.10
IUPAC Name1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CCC(F)(F)F
InChIInChI=1S/C11H15F3N4S/c1-3-4-7-8-9(17(2)16-7)18(10(19)15-8)6-5-11(12,13)14/h3-6H2,1-2H3,(H,15,19)
InChIKeyBFFATUJXSVGHOI-UHFFFAOYSA-N
XLogP3.34
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.34
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 1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79300171) is 1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2CCC(F)(F)F.
What is the InChIKey of 1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is BFFATUJXSVGHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S/c1-3-4-7-8-9(17(2)16-7)18(10(19)15-8)6-5-11(12,13)14/h3-6H2,1-2H3,(H,15,19).
What are the key properties of 1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 292.33 g/mol, XLogP of 3.34, 4 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-(3,3,3-trifluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79300171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).