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

C18H31BrF2N2 — CID 146379009

IUPAC5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(C(F)F)c(C)c1Br
InChIInChI=1S/C18H31BrF2N2/c1-5-7-9-10-11-13-18(4,12-8-6-2)23-16(19)14(3)15(22-23)17(20)21/h17H,5-13H2,1-4H3
InChIKeyHSBVKUALSIAPPB-UHFFFAOYSA-N
MW393.36 g/mol
LogP7.16
Rot. Bonds11

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

5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146379009) has the molecular formula C18H31BrF2N2 and a molecular weight of 393.36 g/mol. Its IUPAC name is 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146379009
Molecular FormulaC18H31BrF2N2
Molecular Weight393.36 g/mol
Exact Mass392.16
IUPAC Name5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(C(F)F)c(C)c1Br
InChIInChI=1S/C18H31BrF2N2/c1-5-7-9-10-11-13-18(4,12-8-6-2)23-16(19)14(3)15(22-23)17(20)21/h17H,5-13H2,1-4H3
InChIKeyHSBVKUALSIAPPB-UHFFFAOYSA-N
XLogP7.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378987
4,5-dichloro-3-(difluoromethyl)-1-(5-methyldodecan-5-yl)pyrazole
CID 146378886
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
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
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-iodo-5-methoxy-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146378909
3-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378756
3,4,5-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole (CID 146379009) is 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(C(F)F)c(C)c1Br.
What is the InChIKey of 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is HSBVKUALSIAPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrF2N2/c1-5-7-9-10-11-13-18(4,12-8-6-2)23-16(19)14(3)15(22-23)17(20)21/h17H,5-13H2,1-4H3.
What are the key properties of 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole?
5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 393.36 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146379009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).