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

C18H33BrN2O — CID 146379474

IUPAC5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(OC)nn(C)c1Br
InChIInChI=1S/C18H33BrN2O/c1-6-8-10-12-14-18(3,13-11-9-7-2)15-16(19)21(4)20-17(15)22-5/h6-14H2,1-5H3
InChIKeyWXCTULPXWZNMFT-UHFFFAOYSA-N
MW373.38 g/mol
LogP6.00
Rot. Bonds11

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

5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole (PubChem CID 146379474) has the molecular formula C18H33BrN2O and a molecular weight of 373.38 g/mol. Its IUPAC name is 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole.

Molecular Properties

Compound Name5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
PubChem CID146379474
Molecular FormulaC18H33BrN2O
Molecular Weight373.38 g/mol
Exact Mass372.18
IUPAC Name5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole
SMILESCCCCCCC(C)(CCCCC)c1c(OC)nn(C)c1Br
InChIInChI=1S/C18H33BrN2O/c1-6-8-10-12-14-18(3,13-11-9-7-2)15-16(19)21(4)20-17(15)22-5/h6-14H2,1-5H3
InChIKeyWXCTULPXWZNMFT-UHFFFAOYSA-N
XLogP6.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-1,5-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146378442
5-fluoro-3-methoxy-4-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377827
5-fluoro-1,3-dimethyl-4-(6-methyldodecan-6-yl)pyrazole
CID 146376882
2-bromo-5-methoxy-4-(5-methyldodecan-5-yl)-1,3-oxazole
CID 146378252
4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole
CID 146378526
4-methoxy-N-methyl-5-(5-methyldodecan-5-yl)-1,3-oxazol-2-amine
CID 146379321
2-methoxy-1-methyl-4-(6-methyldodecan-6-yl)imidazole
CID 146378115
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900
3-methyl-5-(7-methyltridecan-7-yl)-1,3,4-oxadiazol-2-one
CID 154968110
1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene
CID 146636965
5-fluoro-1,4-dimethyl-3-(6-methyldodecan-6-yl)pyrazole
CID 146376862
4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378987

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole?
The IUPAC name of 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole (CID 146379474) is 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole.
What is the SMILES notation for 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole?
The canonical SMILES for 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole is CCCCCCC(C)(CCCCC)c1c(OC)nn(C)c1Br.
What is the InChIKey of 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole?
The InChIKey is WXCTULPXWZNMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BrN2O/c1-6-8-10-12-14-18(3,13-11-9-7-2)15-16(19)21(4)20-17(15)22-5/h6-14H2,1-5H3.
What are the key properties of 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole?
5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole has a molecular weight of 373.38 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-1-methyl-4-(6-methyldodecan-6-yl)pyrazole is sourced from PubChem (CID 146379474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).