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

C12H11FN4S — CID 79294269

IUPAC6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(F)c1
InChIInChI=1S/C12H11FN4S/c1-7-10-11(16(2)15-7)17(12(18)14-10)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,14,18)
InChIKeyYCASEUOUIYILCN-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.87
Rot. Bonds1

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

6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79294269) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79294269
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(F)c1
InChIInChI=1S/C12H11FN4S/c1-7-10-11(16(2)15-7)17(12(18)14-10)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,14,18)
InChIKeyYCASEUOUIYILCN-UHFFFAOYSA-N
XLogP2.87
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79294269) is 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is Cc1nn(C)c2c1[nH]c(=S)n2-c1cccc(F)c1.
What is the InChIKey of 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is YCASEUOUIYILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-7-10-11(16(2)15-7)17(12(18)14-10)9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,14,18).
What are the key properties of 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 262.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79294269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).