6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C13H14N4S — CID 63898290

IUPAC6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCCn1nc(C)c(-c2ccc(C#N)c(=S)[nH]2)c1C
InChIInChI=1S/C13H14N4S/c1-4-17-9(3)12(8(2)16-17)11-6-5-10(7-14)13(18)15-11/h5-6H,4H2,1-3H3,(H,15,18)
InChIKeyNEQIGENUPAXPMP-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.12
Rot. Bonds2

About 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 63898290) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID63898290
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCCn1nc(C)c(-c2ccc(C#N)c(=S)[nH]2)c1C
InChIInChI=1S/C13H14N4S/c1-4-17-9(3)12(8(2)16-17)11-6-5-10(7-14)13(18)15-11/h5-6H,4H2,1-3H3,(H,15,18)
InChIKeyNEQIGENUPAXPMP-UHFFFAOYSA-N
XLogP3.12
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 63898290) is 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is CCn1nc(C)c(-c2ccc(C#N)c(=S)[nH]2)c1C.
What is the InChIKey of 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is NEQIGENUPAXPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-4-17-9(3)12(8(2)16-17)11-6-5-10(7-14)13(18)15-11/h5-6H,4H2,1-3H3,(H,15,18).
What are the key properties of 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 63898290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).