5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole

C17H31FN2 — CID 146377968

IUPAC5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1ncc(C)c1F
InChIInChI=1S/C17H31FN2/c1-5-7-9-10-11-13-17(4,12-8-6-2)20-16(18)15(3)14-19-20/h14H,5-13H2,1-4H3
InChIKeyDEMXBYGHKPWHAT-UHFFFAOYSA-N
MW282.45 g/mol
LogP5.60
Rot. Bonds10

About 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole

5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146377968) has the molecular formula C17H31FN2 and a molecular weight of 282.45 g/mol. Its IUPAC name is 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146377968
Molecular FormulaC17H31FN2
Molecular Weight282.45 g/mol
Exact Mass282.25
IUPAC Name5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1ncc(C)c1F
InChIInChI=1S/C17H31FN2/c1-5-7-9-10-11-13-17(4,12-8-6-2)20-16(18)15(3)14-19-20/h14H,5-13H2,1-4H3
InChIKeyDEMXBYGHKPWHAT-UHFFFAOYSA-N
XLogP5.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 55.60
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 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole (CID 146377968) is 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1ncc(C)c1F.
What is the InChIKey of 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is DEMXBYGHKPWHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FN2/c1-5-7-9-10-11-13-17(4,12-8-6-2)20-16(18)15(3)14-19-20/h14H,5-13H2,1-4H3.
What are the key properties of 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 282.45 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146377968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).