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

C14H14ClIN4S — CID 107636874

IUPAC6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)cc1I
InChIInChI=1S/C14H14ClIN4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(15)7-9(11)16/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyCYUIFEQDORECBX-UHFFFAOYSA-N
MW432.72 g/mol
LogP4.63
Rot. Bonds3

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

6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 107636874) has the molecular formula C14H14ClIN4S and a molecular weight of 432.72 g/mol. Its IUPAC name is 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID107636874
Molecular FormulaC14H14ClIN4S
Molecular Weight432.72 g/mol
Exact Mass431.97
IUPAC Name6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)cc1I
InChIInChI=1S/C14H14ClIN4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(15)7-9(11)16/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyCYUIFEQDORECBX-UHFFFAOYSA-N
XLogP4.63
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloro-4-fluorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282109
6-(3,4-dichlorophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282679
6-(4-fluoro-2-methylphenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79281235
1-methyl-6-(3-methylphenyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300165
6-(3,4-dichlorophenyl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302142
1-methyl-6-[2-(2-methylpyrazol-3-yl)ethyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 103008275
1-methyl-6-(3-methylpentan-3-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106328872
2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile
CID 107799546
6-chloro-3-(4-chloro-2-iodophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107636881
1-methyl-6-(4-methylpentan-2-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299958
4-chloro-3-(4-chloro-2-iodophenyl)-1H-benzimidazole-2-thione
CID 107636879
1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 107636874) is 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2-c1ccc(Cl)cc1I.
What is the InChIKey of 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is CYUIFEQDORECBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN4S/c1-3-4-10-12-13(19(2)18-10)20(14(21)17-12)11-6-5-8(15)7-9(11)16/h5-7H,3-4H2,1-2H3,(H,17,21).
What are the key properties of 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 432.72 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-iodophenyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 107636874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).