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

C16H20N4S — CID 79280296

IUPAC3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(CC)c1ccccc1
InChIInChI=1S/C16H20N4S/c1-4-12-14-15(19(3)18-12)20(16(21)17-14)13(5-2)11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3,(H,17,21)
InChIKeyCZRJFGAQXVYUOO-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.99
Rot. Bonds4

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

3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79280296) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79280296
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2C(CC)c1ccccc1
InChIInChI=1S/C16H20N4S/c1-4-12-14-15(19(3)18-12)20(16(21)17-14)13(5-2)11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3,(H,17,21)
InChIKeyCZRJFGAQXVYUOO-UHFFFAOYSA-N
XLogP3.99
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.99
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 3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79280296) is 3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2C(CC)c1ccccc1.
What is the InChIKey of 3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is CZRJFGAQXVYUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-4-12-14-15(19(3)18-12)20(16(21)17-14)13(5-2)11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3,(H,17,21).
What are the key properties of 3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 300.43 g/mol, XLogP of 3.99, 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-(1-phenylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79280296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).