4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole

C17H30BrFN2 — CID 146377908

IUPAC4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1nn(C)c(F)c1Br
InChIInChI=1S/C17H30BrFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)15-14(18)16(19)21(4)20-15/h5-13H2,1-4H3
InChIKeyOWUJMOWTMAUUST-UHFFFAOYSA-N
MW361.34 g/mol
LogP6.13
Rot. Bonds10

About 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole

4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole (PubChem CID 146377908) has the molecular formula C17H30BrFN2 and a molecular weight of 361.34 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole
PubChem CID146377908
Molecular FormulaC17H30BrFN2
Molecular Weight361.34 g/mol
Exact Mass360.16
IUPAC Name4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1nn(C)c(F)c1Br
InChIInChI=1S/C17H30BrFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)15-14(18)16(19)21(4)20-15/h5-13H2,1-4H3
InChIKeyOWUJMOWTMAUUST-UHFFFAOYSA-N
XLogP6.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.34
LogP ≤ 56.13
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-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole?
The IUPAC name of 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole (CID 146377908) is 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole.
What is the SMILES notation for 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole?
The canonical SMILES for 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole is CCCCCCC(C)(CCCCC)c1nn(C)c(F)c1Br.
What is the InChIKey of 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole?
The InChIKey is OWUJMOWTMAUUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)15-14(18)16(19)21(4)20-15/h5-13H2,1-4H3.
What are the key properties of 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole?
4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole has a molecular weight of 361.34 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-methyl-3-(6-methyldodecan-6-yl)pyrazole is sourced from PubChem (CID 146377908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).