2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile

C15H15N5S — CID 107799546

IUPAC2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C)c1C#N
InChIInChI=1S/C15H15N5S/c1-4-11-13-14(19(3)18-11)20(15(21)17-13)12-7-5-6-9(2)10(12)8-16/h5-7H,4H2,1-3H3,(H,17,21)
InChIKeyLJXULMMRWIBYOH-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.16
Rot. Bonds2

About 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile

2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile (PubChem CID 107799546) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile
PubChem CID107799546
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile
SMILESCCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C)c1C#N
InChIInChI=1S/C15H15N5S/c1-4-11-13-14(19(3)18-11)20(15(21)17-13)12-7-5-6-9(2)10(12)8-16/h5-7H,4H2,1-3H3,(H,17,21)
InChIKeyLJXULMMRWIBYOH-UHFFFAOYSA-N
XLogP3.16
TPSA62.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile?
The IUPAC name of 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile (CID 107799546) is 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile.
What is the SMILES notation for 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile?
The canonical SMILES for 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile is CCc1nn(C)c2c1[nH]c(=S)n2-c1cccc(C)c1C#N.
What is the InChIKey of 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile?
The InChIKey is LJXULMMRWIBYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-4-11-13-14(19(3)18-11)20(15(21)17-13)12-7-5-6-9(2)10(12)8-16/h5-7H,4H2,1-3H3,(H,17,21).
What are the key properties of 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile?
2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile has a molecular weight of 297.39 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile is sourced from PubChem (CID 107799546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).