3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile

C16H20N6Se — CID 3722663

IUPAC3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(C)c1[Se]c1c(C)nn(CCC#N)c1C
InChIInChI=1S/C16H20N6Se/c1-11-15(13(3)21(19-11)9-5-7-17)23-16-12(2)20-22(14(16)4)10-6-8-18/h5-6,9-10H2,1-4H3
InChIKeyGVKGKBTXGXGYJV-UHFFFAOYSA-N
MW375.34 g/mol
LogP0.80
Rot. Bonds6

About 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile

3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile (PubChem CID 3722663) has the molecular formula C16H20N6Se and a molecular weight of 375.34 g/mol. Its IUPAC name is 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile
PubChem CID3722663
Molecular FormulaC16H20N6Se
Molecular Weight375.34 g/mol
Exact Mass376.09
IUPAC Name3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(C)c1[Se]c1c(C)nn(CCC#N)c1C
InChIInChI=1S/C16H20N6Se/c1-11-15(13(3)21(19-11)9-5-7-17)23-16-12(2)20-22(14(16)4)10-6-8-18/h5-6,9-10H2,1-4H3
InChIKeyGVKGKBTXGXGYJV-UHFFFAOYSA-N
XLogP0.80
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile (CID 3722663) is 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile is Cc1nn(CCC#N)c(C)c1[Se]c1c(C)nn(CCC#N)c1C.
What is the InChIKey of 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile?
The InChIKey is GVKGKBTXGXGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6Se/c1-11-15(13(3)21(19-11)9-5-7-17)23-16-12(2)20-22(14(16)4)10-6-8-18/h5-6,9-10H2,1-4H3.
What are the key properties of 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile?
3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile has a molecular weight of 375.34 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]selanyl-3,5-dimethylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 3722663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).