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

C14H15FN4OS — CID 79278452

IUPAC3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(OC)c(F)c1
InChIInChI=1S/C14H15FN4OS/c1-4-10-12-13(18(2)17-10)19(14(21)16-12)8-5-6-11(20-3)9(15)7-8/h5-7H,4H2,1-3H3,(H,16,21)
InChIKeyBOHOWRTVWUQWHS-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.13
Rot. Bonds3

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

3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79278452) has the molecular formula C14H15FN4OS and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79278452
Molecular FormulaC14H15FN4OS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Name3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(OC)c(F)c1
InChIInChI=1S/C14H15FN4OS/c1-4-10-12-13(18(2)17-10)19(14(21)16-12)8-5-6-11(20-3)9(15)7-8/h5-7H,4H2,1-3H3,(H,16,21)
InChIKeyBOHOWRTVWUQWHS-UHFFFAOYSA-N
XLogP3.13
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79278452) is 3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(OC)c(F)c1.
What is the InChIKey of 3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is BOHOWRTVWUQWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS/c1-4-10-12-13(18(2)17-10)19(14(21)16-12)8-5-6-11(20-3)9(15)7-8/h5-7H,4H2,1-3H3,(H,16,21).
What are the key properties of 3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 306.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(3-fluoro-4-methoxyphenyl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79278452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).