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

C12H16N6S — CID 102806286

IUPAC6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3cn(C)nc3C)c21
InChIInChI=1S/C12H16N6S/c1-5-17-11-10(8(3)15-17)13-12(19)18(11)9-6-16(4)14-7(9)2/h6H,5H2,1-4H3,(H,13,19)
InChIKeyVLIYUNUZQLTOHT-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.25
Rot. Bonds2

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

6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 102806286) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID102806286
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3cn(C)nc3C)c21
InChIInChI=1S/C12H16N6S/c1-5-17-11-10(8(3)15-17)13-12(19)18(11)9-6-16(4)14-7(9)2/h6H,5H2,1-4H3,(H,13,19)
InChIKeyVLIYUNUZQLTOHT-UHFFFAOYSA-N
XLogP2.25
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305591
1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305385
6-(2,3-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305458
6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305183
6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-5-amine
CID 102806342
6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284222
6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304909
6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284234
2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile
CID 79283367
6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304791
6-cyclooctyl-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305867
1-ethyl-6-[2-[ethyl(methyl)amino]ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305395

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 102806286) is 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(-c3cn(C)nc3C)c21.
What is the InChIKey of 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is VLIYUNUZQLTOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-5-17-11-10(8(3)15-17)13-12(19)18(11)9-6-16(4)14-7(9)2/h6H,5H2,1-4H3,(H,13,19).
What are the key properties of 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 276.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 102806286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).