methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate

C11H16N4O2S — CID 114283922

IUPACmethyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate
SMILESCOC(=O)CC(C)n1c(=S)[nH]c2c(C)nn(C)c21
InChIInChI=1S/C11H16N4O2S/c1-6(5-8(16)17-4)15-10-9(12-11(15)18)7(2)13-14(10)3/h6H,5H2,1-4H3,(H,12,18)
InChIKeyBQJOJVRLGHKZSO-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.86
Rot. Bonds3

About methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate

methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate (PubChem CID 114283922) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate
PubChem CID114283922
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Namemethyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate
SMILESCOC(=O)CC(C)n1c(=S)[nH]c2c(C)nn(C)c21
InChIInChI=1S/C11H16N4O2S/c1-6(5-8(16)17-4)15-10-9(12-11(15)18)7(2)13-14(10)3/h6H,5H2,1-4H3,(H,12,18)
InChIKeyBQJOJVRLGHKZSO-UHFFFAOYSA-N
XLogP1.86
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.86
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-[4-(furan-2-yl)butan-2-yl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297752
methyl 2-(1-methyl-3-propyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanoate
CID 79300235
6-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297819
6-(1-cyclopropylbutan-2-yl)-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297268
1,3-dimethyl-6-(1-thiophen-2-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294347
6-[1-(2,5-dimethylfuran-3-yl)ethyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297189
6-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79297116
1-ethyl-3-methyl-6-(1-methylsulfanylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 113472882
6-(1-ethoxypropan-2-yl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299961
2-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-N,N-dimethylpropanamide
CID 79305253
6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300449
1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114169156

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate?
The IUPAC name of methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate (CID 114283922) is methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate.
What is the SMILES notation for methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate?
The canonical SMILES for methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate is COC(=O)CC(C)n1c(=S)[nH]c2c(C)nn(C)c21.
What is the InChIKey of methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate?
The InChIKey is BQJOJVRLGHKZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-6(5-8(16)17-4)15-10-9(12-11(15)18)7(2)13-14(10)3/h6H,5H2,1-4H3,(H,12,18).
What are the key properties of methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate?
methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate has a molecular weight of 268.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dimethyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanoate is sourced from PubChem (CID 114283922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).