4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole

C16H28F2N2 — CID 146377962

IUPAC4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1ncc(F)c1F
InChIInChI=1S/C16H28F2N2/c1-4-6-8-9-10-12-16(3,11-7-5-2)20-15(18)14(17)13-19-20/h13H,4-12H2,1-3H3
InChIKeyOLSISFZBIMAFHY-UHFFFAOYSA-N
MW286.41 g/mol
LogP5.43
Rot. Bonds10

About 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole

4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146377962) has the molecular formula C16H28F2N2 and a molecular weight of 286.41 g/mol. Its IUPAC name is 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146377962
Molecular FormulaC16H28F2N2
Molecular Weight286.41 g/mol
Exact Mass286.22
IUPAC Name4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1ncc(F)c1F
InChIInChI=1S/C16H28F2N2/c1-4-6-8-9-10-12-16(3,11-7-5-2)20-15(18)14(17)13-19-20/h13H,4-12H2,1-3H3
InChIKeyOLSISFZBIMAFHY-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.41
LogP ≤ 55.43
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 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole (CID 146377962) is 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1ncc(F)c1F.
What is the InChIKey of 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is OLSISFZBIMAFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2/c1-4-6-8-9-10-12-16(3,11-7-5-2)20-15(18)14(17)13-19-20/h13H,4-12H2,1-3H3.
What are the key properties of 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole?
4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 286.41 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146377962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).