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

C17H30BrClN2O — CID 146378756

IUPAC3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(Br)c(OC)c1Cl
InChIInChI=1S/C17H30BrClN2O/c1-5-7-9-10-11-13-17(3,12-8-6-2)21-16(19)14(22-4)15(18)20-21/h5-13H2,1-4H3
InChIKeyMQUUUTBISKPFAL-UHFFFAOYSA-N
MW393.80 g/mol
LogP6.57
Rot. Bonds11

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

3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146378756) has the molecular formula C17H30BrClN2O and a molecular weight of 393.80 g/mol. Its IUPAC name is 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146378756
Molecular FormulaC17H30BrClN2O
Molecular Weight393.80 g/mol
Exact Mass392.12
IUPAC Name3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(Br)c(OC)c1Cl
InChIInChI=1S/C17H30BrClN2O/c1-5-7-9-10-11-13-17(3,12-8-6-2)21-16(19)14(22-4)15(18)20-21/h5-13H2,1-4H3
InChIKeyMQUUUTBISKPFAL-UHFFFAOYSA-N
XLogP6.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 56.57
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

3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900
4,5-dichloro-3-(difluoromethyl)-1-(5-methyldodecan-5-yl)pyrazole
CID 146378886
4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378987
5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378964
3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146379020
3,4-dichloro-5-iodo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378856
5-chloro-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377981
3-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146378909
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-fluoro-5-methoxy-2-(6-methyltridecan-6-yl)triazole
CID 146378526

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole (CID 146378756) is 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(Br)c(OC)c1Cl.
What is the InChIKey of 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is MQUUUTBISKPFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrClN2O/c1-5-7-9-10-11-13-17(3,12-8-6-2)21-16(19)14(22-4)15(18)20-21/h5-13H2,1-4H3.
What are the key properties of 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole?
3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 393.80 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146378756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).