4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole

C15H16Br3FN2 — CID 79446409

IUPAC4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC(CBr)(CBr)c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H16Br3FN2/c1-10-14(18)13(21(2)20-10)7-15(8-16,9-17)11-3-5-12(19)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyKIXXNEZDVLSZBO-UHFFFAOYSA-N
MW483.02 g/mol
LogP4.90
Rot. Bonds5

About 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole

4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole (PubChem CID 79446409) has the molecular formula C15H16Br3FN2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole
PubChem CID79446409
Molecular FormulaC15H16Br3FN2
Molecular Weight483.02 g/mol
Exact Mass479.88
IUPAC Name4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC(CBr)(CBr)c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H16Br3FN2/c1-10-14(18)13(21(2)20-10)7-15(8-16,9-17)11-3-5-12(19)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyKIXXNEZDVLSZBO-UHFFFAOYSA-N
XLogP4.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole (CID 79446409) is 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole is Cc1nn(C)c(CC(CBr)(CBr)c2ccc(F)cc2)c1Br.
What is the InChIKey of 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole?
The InChIKey is KIXXNEZDVLSZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br3FN2/c1-10-14(18)13(21(2)20-10)7-15(8-16,9-17)11-3-5-12(19)6-4-11/h3-6H,7-9H2,1-2H3.
What are the key properties of 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole?
4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole has a molecular weight of 483.02 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 79446409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).