3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole

C18H33IN2O — CID 146378909

IUPAC3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(I)c(C)c1OC
InChIInChI=1S/C18H33IN2O/c1-6-8-10-11-12-14-18(4,13-9-7-2)21-17(22-5)15(3)16(19)20-21/h6-14H2,1-5H3
InChIKeyPBIGFOIMZSEDJJ-UHFFFAOYSA-N
MW420.38 g/mol
LogP6.07
Rot. Bonds11

About 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole

3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146378909) has the molecular formula C18H33IN2O and a molecular weight of 420.38 g/mol. Its IUPAC name is 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146378909
Molecular FormulaC18H33IN2O
Molecular Weight420.38 g/mol
Exact Mass420.16
IUPAC Name3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(I)c(C)c1OC
InChIInChI=1S/C18H33IN2O/c1-6-8-10-11-12-14-18(4,13-9-7-2)21-17(22-5)15(3)16(19)20-21/h6-14H2,1-5H3
InChIKeyPBIGFOIMZSEDJJ-UHFFFAOYSA-N
XLogP6.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-iodo-5-methoxy-1-(6-methyltridecan-6-yl)imidazole
CID 146378503
4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378987
5-iodo-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146376906
3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378856
3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378756
5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379009
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981
5-methyl-1-(5-methyldodecan-5-yl)-3-(trifluoromethyl)pyrazole
CID 146377469
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900
3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379003
4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole
CID 146378526

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole (CID 146378909) is 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(I)c(C)c1OC.
What is the InChIKey of 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is PBIGFOIMZSEDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33IN2O/c1-6-8-10-11-12-14-18(4,13-9-7-2)21-17(22-5)15(3)16(19)20-21/h6-14H2,1-5H3.
What are the key properties of 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 420.38 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146378909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).