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

C13H12F2N4S — CID 79304909

IUPAC6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3ccc(F)c(F)c3)c21
InChIInChI=1S/C13H12F2N4S/c1-3-18-12-11(7(2)17-18)16-13(20)19(12)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H,16,20)
InChIKeyIYMJLNOEMUPHCG-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.49
Rot. Bonds2

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

6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79304909) has the molecular formula C13H12F2N4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79304909
Molecular FormulaC13H12F2N4S
Molecular Weight294.33 g/mol
Exact Mass294.08
IUPAC Name6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3ccc(F)c(F)c3)c21
InChIInChI=1S/C13H12F2N4S/c1-3-18-12-11(7(2)17-18)16-13(20)19(12)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H,16,20)
InChIKeyIYMJLNOEMUPHCG-UHFFFAOYSA-N
XLogP3.49
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.49
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 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79304909) is 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(-c3ccc(F)c(F)c3)c21.
What is the InChIKey of 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is IYMJLNOEMUPHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4S/c1-3-18-12-11(7(2)17-18)16-13(20)19(12)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3,(H,16,20).
What are the key properties of 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 294.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79304909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).