2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile

C14H23N3O — CID 114273739

IUPAC2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile
SMILESCC(C)Oc1cnn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C14H23N3O/c1-12(2)18-13-9-16-17(10-13)8-6-5-7-14(3,4)11-15/h9-10,12H,5-8H2,1-4H3
InChIKeyKTFKJGWBZDWZRF-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.39
Rot. Bonds7

About 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile

2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile (PubChem CID 114273739) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile
PubChem CID114273739
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile
SMILESCC(C)Oc1cnn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C14H23N3O/c1-12(2)18-13-9-16-17(10-13)8-6-5-7-14(3,4)11-15/h9-10,12H,5-8H2,1-4H3
InChIKeyKTFKJGWBZDWZRF-UHFFFAOYSA-N
XLogP3.39
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.39
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 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile (CID 114273739) is 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile is CC(C)Oc1cnn(CCCCC(C)(C)C#N)c1.
What is the InChIKey of 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile?
The InChIKey is KTFKJGWBZDWZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-12(2)18-13-9-16-17(10-13)8-6-5-7-14(3,4)11-15/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile?
2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile has a molecular weight of 249.36 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-propan-2-yloxypyrazol-1-yl)hexanenitrile is sourced from PubChem (CID 114273739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).