6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile

C13H21N3O — CID 114273730

IUPAC6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile
SMILESCCOc1cnn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C13H21N3O/c1-4-17-12-9-15-16(10-12)8-6-5-7-13(2,3)11-14/h9-10H,4-8H2,1-3H3
InChIKeyOVAFAQOIJUTBFB-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.00
Rot. Bonds7

About 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile

6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 114273730) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile
PubChem CID114273730
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile
SMILESCCOc1cnn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C13H21N3O/c1-4-17-12-9-15-16(10-12)8-6-5-7-13(2,3)11-14/h9-10H,4-8H2,1-3H3
InChIKeyOVAFAQOIJUTBFB-UHFFFAOYSA-N
XLogP3.00
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile (CID 114273730) is 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile is CCOc1cnn(CCCCC(C)(C)C#N)c1.
What is the InChIKey of 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is OVAFAQOIJUTBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-17-12-9-15-16(10-12)8-6-5-7-13(2,3)11-14/h9-10H,4-8H2,1-3H3.
What are the key properties of 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile?
6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 235.33 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxypyrazol-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 114273730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).