5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole

C18H33FN2 — CID 146376882

IUPAC5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(C)nn(C)c1F
InChIInChI=1S/C18H33FN2/c1-6-8-10-12-14-18(4,13-11-9-7-2)16-15(3)20-21(5)17(16)19/h6-14H2,1-5H3
InChIKeyXAMFQUOJYUIRPI-UHFFFAOYSA-N
MW296.47 g/mol
LogP5.68
Rot. Bonds10

About 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole

5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole (PubChem CID 146376882) has the molecular formula C18H33FN2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole.

Molecular Properties

Compound Name5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
PubChem CID146376882
Molecular FormulaC18H33FN2
Molecular Weight296.47 g/mol
Exact Mass296.26
IUPAC Name5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(C)nn(C)c1F
InChIInChI=1S/C18H33FN2/c1-6-8-10-12-14-18(4,13-11-9-7-2)16-15(3)20-21(5)17(16)19/h6-14H2,1-5H3
InChIKeyXAMFQUOJYUIRPI-UHFFFAOYSA-N
XLogP5.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.47
LogP ≤ 55.68
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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Related Compounds

5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146378442
3,5-dimethyl-4-(7-methyltetradecan-7-yl)-1,2-oxazole
CID 137470392
5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146379474
5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
CID 146377942
3-ethyl-5-fluoro-1-methyl-4-(3-methylhexan-3-yl)pyrazole
CID 126510250
3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
CID 154968110
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377827
3,4-difluoro-1-methyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146377449
5-fluoro-2-(6-methyldodecan-6-yl)pyrimidine
CID 130435856
3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole
CID 167094263

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole?
The IUPAC name of 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole (CID 146376882) is 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole.
What is the SMILES notation for 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole?
The canonical SMILES for 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole is CCCCCCC(C)(CCCCC)c1c(C)nn(C)c1F.
What is the InChIKey of 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole?
The InChIKey is XAMFQUOJYUIRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN2/c1-6-8-10-12-14-18(4,13-11-9-7-2)16-15(3)20-21(5)17(16)19/h6-14H2,1-5H3.
What are the key properties of 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole?
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole has a molecular weight of 296.47 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole is sourced from PubChem (CID 146376882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).