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

C18H31BrF2N2O — CID 146378987

IUPAC4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(C(F)F)c(Br)c1OC
InChIInChI=1S/C18H31BrF2N2O/c1-5-7-9-10-11-13-18(3,12-8-6-2)23-17(24-4)14(19)15(22-23)16(20)21/h16H,5-13H2,1-4H3
InChIKeyWCQSZACUNDFIRQ-UHFFFAOYSA-N
MW409.36 g/mol
LogP6.86
Rot. Bonds12

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

4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146378987) has the molecular formula C18H31BrF2N2O and a molecular weight of 409.36 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146378987
Molecular FormulaC18H31BrF2N2O
Molecular Weight409.36 g/mol
Exact Mass408.16
IUPAC Name4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(C(F)F)c(Br)c1OC
InChIInChI=1S/C18H31BrF2N2O/c1-5-7-9-10-11-13-18(3,12-8-6-2)23-17(24-4)14(19)15(22-23)16(20)21/h16H,5-13H2,1-4H3
InChIKeyWCQSZACUNDFIRQ-UHFFFAOYSA-N
XLogP6.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 56.86
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

5-bromo-3-(difluoromethyl)-4-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378980
5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379009
4,5-dichloro-3-(difluoromethyl)-1-(5-methyldodecan-5-yl)pyrazole
CID 146378886
3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146378909
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900
3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146379020
3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378756
4-(difluoromethyl)-3-fluoro-5-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379003
5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378964
4-iodo-5-methoxy-1-(6-methyltridecan-6-yl)imidazole
CID 146378503
4-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole
CID 146378526
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole (CID 146378987) is 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(C(F)F)c(Br)c1OC.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is WCQSZACUNDFIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrF2N2O/c1-5-7-9-10-11-13-18(3,12-8-6-2)23-17(24-4)14(19)15(22-23)16(20)21/h16H,5-13H2,1-4H3.
What are the key properties of 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole?
4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 409.36 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146378987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).