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

C18H33IN2 — CID 146378442

IUPAC3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(I)nn(C)c1C
InChIInChI=1S/C18H33IN2/c1-6-8-10-12-14-18(4,13-11-9-7-2)16-15(3)21(5)20-17(16)19/h6-14H2,1-5H3
InChIKeyDBOHBTKDRDXTTP-UHFFFAOYSA-N
MW404.38 g/mol
LogP6.14
Rot. Bonds10

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

3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole (PubChem CID 146378442) has the molecular formula C18H33IN2 and a molecular weight of 404.38 g/mol. Its IUPAC name is 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole.

Molecular Properties

Compound Name3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
PubChem CID146378442
Molecular FormulaC18H33IN2
Molecular Weight404.38 g/mol
Exact Mass404.17
IUPAC Name3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(I)nn(C)c1C
InChIInChI=1S/C18H33IN2/c1-6-8-10-12-14-18(4,13-11-9-7-2)16-15(3)21(5)20-17(16)19/h6-14H2,1-5H3
InChIKeyDBOHBTKDRDXTTP-UHFFFAOYSA-N
XLogP6.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146379474
5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
CID 146377615
3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
CID 154968110
3,5-dimethyl-4-(7-methyltetradecan-7-yl)-1,2-oxazole
CID 137470392
5-chloro-1-methyl-4-(6-methyldodecan-6-yl)triazole
CID 146377942
3-chloro-4-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377759
2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole
CID 146379768
3-ethenyl-1-methyl-5-(6-methyltridecan-6-yl)pyrazole
CID 167094263
1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene
CID 146636965

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole?
The IUPAC name of 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole (CID 146378442) is 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole.
What is the SMILES notation for 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole?
The canonical SMILES for 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole is CCCCCCC(C)(CCCCC)c1c(I)nn(C)c1C.
What is the InChIKey of 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole?
The InChIKey is DBOHBTKDRDXTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33IN2/c1-6-8-10-12-14-18(4,13-11-9-7-2)16-15(3)21(5)20-17(16)19/h6-14H2,1-5H3.
What are the key properties of 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole?
3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole has a molecular weight of 404.38 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole is sourced from PubChem (CID 146378442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).