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

C15H17FN4S — CID 79284503

IUPAC1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C(C)c3ccc(F)cc3)c21
InChIInChI=1S/C15H17FN4S/c1-4-19-14-13(9(2)18-19)17-15(21)20(14)10(3)11-5-7-12(16)8-6-11/h5-8,10H,4H2,1-3H3,(H,17,21)
InChIKeyRMFXDMSATNZQGM-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.97
Rot. Bonds3

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

1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79284503) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79284503
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(C(C)c3ccc(F)cc3)c21
InChIInChI=1S/C15H17FN4S/c1-4-19-14-13(9(2)18-19)17-15(21)20(14)10(3)11-5-7-12(16)8-6-11/h5-8,10H,4H2,1-3H3,(H,17,21)
InChIKeyRMFXDMSATNZQGM-UHFFFAOYSA-N
XLogP3.97
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.97
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-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79284503) is 1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(C(C)c3ccc(F)cc3)c21.
What is the InChIKey of 1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is RMFXDMSATNZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-4-19-14-13(9(2)18-19)17-15(21)20(14)10(3)11-5-7-12(16)8-6-11/h5-8,10H,4H2,1-3H3,(H,17,21).
What are the key properties of 1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 304.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79284503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).