5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole

C15H17Br2FN2 — CID 103019072

IUPAC5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole
SMILESCn1nccc1CCC(CBr)(CBr)c1ccc(F)cc1
InChIInChI=1S/C15H17Br2FN2/c1-20-14(7-9-19-20)6-8-15(10-16,11-17)12-2-4-13(18)5-3-12/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyRKCOQSZHVYBOHY-UHFFFAOYSA-N
MW404.12 g/mol
LogP4.22
Rot. Bonds6

About 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole

5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole (PubChem CID 103019072) has the molecular formula C15H17Br2FN2 and a molecular weight of 404.12 g/mol. Its IUPAC name is 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole
PubChem CID103019072
Molecular FormulaC15H17Br2FN2
Molecular Weight404.12 g/mol
Exact Mass401.97
IUPAC Name5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole
SMILESCn1nccc1CCC(CBr)(CBr)c1ccc(F)cc1
InChIInChI=1S/C15H17Br2FN2/c1-20-14(7-9-19-20)6-8-15(10-16,11-17)12-2-4-13(18)5-3-12/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyRKCOQSZHVYBOHY-UHFFFAOYSA-N
XLogP4.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.12
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-bromophenyl)-4-chloro-3-(chloromethyl)butyl]-1-methylpyrazole
CID 103018999
5-[3-(bromomethyl)-3-methylpent-4-enyl]-1-methylpyrazole
CID 103018712
2,2-dimethyl-4-(2-methylpyrazol-3-yl)butanenitrile
CID 103017223
5-[3-(bromomethyl)-3-ethylheptyl]-1-methylpyrazole
CID 103018409
5-[2-[3-(4-fluorophenyl)azetidin-3-yl]ethyl]-1-methylpyrazole
CID 103019187
5-(bromomethyl)-1-methylpyrazole
CID 59589503
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-4-fluorobenzene
CID 112592556
2-(2-chlorophenyl)-2-[2-(2-methylpyrazol-3-yl)ethyl]propane-1,3-diol
CID 103018870
5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
CID 103019011
5-[3,3-bis(chloromethyl)pentyl]-1-methylpyrazole
CID 103018946
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 107488259
2-(furan-3-yl)-4-(2-methylpyrazol-3-yl)butan-2-ol
CID 103006623

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole?
The IUPAC name of 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole (CID 103019072) is 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole.
What is the SMILES notation for 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole?
The canonical SMILES for 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole is Cn1nccc1CCC(CBr)(CBr)c1ccc(F)cc1.
What is the InChIKey of 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole?
The InChIKey is RKCOQSZHVYBOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2FN2/c1-20-14(7-9-19-20)6-8-15(10-16,11-17)12-2-4-13(18)5-3-12/h2-5,7,9H,6,8,10-11H2,1H3.
What are the key properties of 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole?
5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole has a molecular weight of 404.12 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(bromomethyl)-3-(4-fluorophenyl)butyl]-1-methylpyrazole is sourced from PubChem (CID 103019072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).