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

C13H19F3N4S — CID 115520854

IUPAC1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CCCCC(F)(F)F
InChIInChI=1S/C13H19F3N4S/c1-3-6-9-10-11(19(2)18-9)20(12(21)17-10)8-5-4-7-13(14,15)16/h3-8H2,1-2H3,(H,17,21)
InChIKeyUFMNNCGMCHJSBD-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.12
Rot. Bonds6

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

1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 115520854) has the molecular formula C13H19F3N4S and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID115520854
Molecular FormulaC13H19F3N4S
Molecular Weight320.38 g/mol
Exact Mass320.13
IUPAC Name1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2CCCCC(F)(F)F
InChIInChI=1S/C13H19F3N4S/c1-3-6-9-10-11(19(2)18-9)20(12(21)17-10)8-5-4-7-13(14,15)16/h3-8H2,1-2H3,(H,17,21)
InChIKeyUFMNNCGMCHJSBD-UHFFFAOYSA-N
XLogP4.12
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 115520854) is 1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2CCCCC(F)(F)F.
What is the InChIKey of 1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is UFMNNCGMCHJSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S/c1-3-6-9-10-11(19(2)18-9)20(12(21)17-10)8-5-4-7-13(14,15)16/h3-8H2,1-2H3,(H,17,21).
What are the key properties of 1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-3-propyl-6-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 320.38 g/mol, XLogP of 4.12, 6 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-(5,5,5-trifluoropentyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 115520854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).