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

C17H28BrF3N2 — CID 146379020

IUPAC3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(Br)c(C(F)F)c1F
InChIInChI=1S/C17H28BrF3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)23-16(21)13(15(19)20)14(18)22-23/h15H,4-12H2,1-3H3
InChIKeyGJDGPIFIYNDNQH-UHFFFAOYSA-N
MW397.32 g/mol
LogP6.99
Rot. Bonds11

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

3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole (PubChem CID 146379020) has the molecular formula C17H28BrF3N2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole.

Molecular Properties

Compound Name3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole
PubChem CID146379020
Molecular FormulaC17H28BrF3N2
Molecular Weight397.32 g/mol
Exact Mass396.14
IUPAC Name3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole
SMILESCCCCCCCC(C)(CCCC)n1nc(Br)c(C(F)F)c1F
InChIInChI=1S/C17H28BrF3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)23-16(21)13(15(19)20)14(18)22-23/h15H,4-12H2,1-3H3
InChIKeyGJDGPIFIYNDNQH-UHFFFAOYSA-N
XLogP6.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 56.99
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-(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-bromo-3-(difluoromethyl)-4-methyl-1-(5-methyldodecan-5-yl)pyrazole
CID 146379009
3,4,5-tribromo-1-(5-methyldodecan-5-yl)pyrazole
CID 146378900
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-bromo-5-chloro-4-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378756
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-trichloro-1-(5-methyldodecan-5-yl)pyrazole
CID 146377204
2-fluoro-1-(5-methyldodecan-5-yl)imidazole
CID 146378366

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The IUPAC name of 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole (CID 146379020) is 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole.
What is the SMILES notation for 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The canonical SMILES for 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole is CCCCCCCC(C)(CCCC)n1nc(Br)c(C(F)F)c1F.
What is the InChIKey of 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
The InChIKey is GJDGPIFIYNDNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrF3N2/c1-4-6-8-9-10-12-17(3,11-7-5-2)23-16(21)13(15(19)20)14(18)22-23/h15H,4-12H2,1-3H3.
What are the key properties of 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole?
3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole has a molecular weight of 397.32 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(difluoromethyl)-5-fluoro-1-(5-methyldodecan-5-yl)pyrazole is sourced from PubChem (CID 146379020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).