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

C14H14Cl2N4S — CID 79282679

IUPAC6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N4S/c1-3-4-11-12-13(19(2)18-11)20(14(21)17-12)8-5-6-9(15)10(16)7-8/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyANXUSUDRMPJVMR-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.68
Rot. Bonds3

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

6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79282679) has the molecular formula C14H14Cl2N4S and a molecular weight of 341.27 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79282679
Molecular FormulaC14H14Cl2N4S
Molecular Weight341.27 g/mol
Exact Mass340.03
IUPAC Name6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N4S/c1-3-4-11-12-13(19(2)18-11)20(14(21)17-12)8-5-6-9(15)10(16)7-8/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyANXUSUDRMPJVMR-UHFFFAOYSA-N
XLogP4.68
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.68
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-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79282679) is 6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is ANXUSUDRMPJVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4S/c1-3-4-11-12-13(19(2)18-11)20(14(21)17-12)8-5-6-9(15)10(16)7-8/h5-7H,3-4H2,1-2H3,(H,17,21).
What are the key properties of 6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 341.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79282679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).