1-nonan-2-ylpyrazole

C12H22N2 — CID 121348533

IUPAC1-nonan-2-ylpyrazole
SMILESCCCCCCCC(C)n1cccn1
InChIInChI=1S/C12H22N2/c1-3-4-5-6-7-9-12(2)14-11-8-10-13-14/h8,10-12H,3-7,9H2,1-2H3
InChIKeyHLELNETYQKABES-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.80
Rot. Bonds7

About 1-nonan-2-ylpyrazole

1-nonan-2-ylpyrazole (PubChem CID 121348533) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-nonan-2-ylpyrazole.

Molecular Properties

Compound Name1-nonan-2-ylpyrazole
PubChem CID121348533
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-nonan-2-ylpyrazole
SMILESCCCCCCCC(C)n1cccn1
InChIInChI=1S/C12H22N2/c1-3-4-5-6-7-9-12(2)14-11-8-10-13-14/h8,10-12H,3-7,9H2,1-2H3
InChIKeyHLELNETYQKABES-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-nonan-2-ylpyrazole?
The IUPAC name of 1-nonan-2-ylpyrazole (CID 121348533) is 1-nonan-2-ylpyrazole.
What is the SMILES notation for 1-nonan-2-ylpyrazole?
The canonical SMILES for 1-nonan-2-ylpyrazole is CCCCCCCC(C)n1cccn1.
What is the InChIKey of 1-nonan-2-ylpyrazole?
The InChIKey is HLELNETYQKABES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-4-5-6-7-9-12(2)14-11-8-10-13-14/h8,10-12H,3-7,9H2,1-2H3.
What are the key properties of 1-nonan-2-ylpyrazole?
1-nonan-2-ylpyrazole has a molecular weight of 194.32 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonan-2-ylpyrazole is sourced from PubChem (CID 121348533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).