3-fluoro-1-(5-methylundecan-5-yl)pyrazole

C15H27FN2 — CID 139319918

IUPAC3-fluoro-1-(5-methylundecan-5-yl)pyrazole
SMILESCCCCCCC(C)(CCCC)n1ccc(F)n1
InChIInChI=1S/C15H27FN2/c1-4-6-8-9-12-15(3,11-7-5-2)18-13-10-14(16)17-18/h10,13H,4-9,11-12H2,1-3H3
InChIKeyFJEVUGKAXWEEKK-UHFFFAOYSA-N
MW254.39 g/mol
LogP4.90
Rot. Bonds9

About 3-fluoro-1-(5-methylundecan-5-yl)pyrazole

3-fluoro-1-(5-methylundecan-5-yl)pyrazole (PubChem CID 139319918) has the molecular formula C15H27FN2 and a molecular weight of 254.39 g/mol. Its IUPAC name is 3-fluoro-1-(5-methylundecan-5-yl)pyrazole.

Molecular Properties

Compound Name3-fluoro-1-(5-methylundecan-5-yl)pyrazole
PubChem CID139319918
Molecular FormulaC15H27FN2
Molecular Weight254.39 g/mol
Exact Mass254.22
IUPAC Name3-fluoro-1-(5-methylundecan-5-yl)pyrazole
SMILESCCCCCCC(C)(CCCC)n1ccc(F)n1
InChIInChI=1S/C15H27FN2/c1-4-6-8-9-12-15(3,11-7-5-2)18-13-10-14(16)17-18/h10,13H,4-9,11-12H2,1-3H3
InChIKeyFJEVUGKAXWEEKK-UHFFFAOYSA-N
XLogP4.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 54.90
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 3-fluoro-1-(5-methylundecan-5-yl)pyrazole?
The IUPAC name of 3-fluoro-1-(5-methylundecan-5-yl)pyrazole (CID 139319918) is 3-fluoro-1-(5-methylundecan-5-yl)pyrazole.
What is the SMILES notation for 3-fluoro-1-(5-methylundecan-5-yl)pyrazole?
The canonical SMILES for 3-fluoro-1-(5-methylundecan-5-yl)pyrazole is CCCCCCC(C)(CCCC)n1ccc(F)n1.
What is the InChIKey of 3-fluoro-1-(5-methylundecan-5-yl)pyrazole?
The InChIKey is FJEVUGKAXWEEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN2/c1-4-6-8-9-12-15(3,11-7-5-2)18-13-10-14(16)17-18/h10,13H,4-9,11-12H2,1-3H3.
What are the key properties of 3-fluoro-1-(5-methylundecan-5-yl)pyrazole?
3-fluoro-1-(5-methylundecan-5-yl)pyrazole has a molecular weight of 254.39 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(5-methylundecan-5-yl)pyrazole is sourced from PubChem (CID 139319918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).