6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

C14H14ClFN4S — CID 79282109

IUPAC6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)cc1Cl
InChIInChI=1S/C14H14ClFN4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(16)7-9(11)15/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyKFNILYGRZUSCJS-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.17
Rot. Bonds3

About 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79282109) has the molecular formula C14H14ClFN4S and a molecular weight of 324.81 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79282109
Molecular FormulaC14H14ClFN4S
Molecular Weight324.81 g/mol
Exact Mass324.06
IUPAC Name6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)cc1Cl
InChIInChI=1S/C14H14ClFN4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(16)7-9(11)15/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyKFNILYGRZUSCJS-UHFFFAOYSA-N
XLogP4.17
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.17
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-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79282109) is 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(F)cc1Cl.
What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is KFNILYGRZUSCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(16)7-9(11)15/h5-7H,3-4H2,1-2H3,(H,17,21).
What are the key properties of 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 324.81 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79282109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).