1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole

C13H14Br2N2O — CID 114274149

IUPAC1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole
SMILESCC(C)Oc1cnn(-c2ccc(Br)cc2CBr)c1
InChIInChI=1S/C13H14Br2N2O/c1-9(2)18-12-7-16-17(8-12)13-4-3-11(15)5-10(13)6-14/h3-5,7-9H,6H2,1-2H3
InChIKeyDTGYVMZKKCPJAB-UHFFFAOYSA-N
MW374.08 g/mol
LogP4.32
Rot. Bonds4

About 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole

1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole (PubChem CID 114274149) has the molecular formula C13H14Br2N2O and a molecular weight of 374.08 g/mol. Its IUPAC name is 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole.

Molecular Properties

Compound Name1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole
PubChem CID114274149
Molecular FormulaC13H14Br2N2O
Molecular Weight374.08 g/mol
Exact Mass371.95
IUPAC Name1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole
SMILESCC(C)Oc1cnn(-c2ccc(Br)cc2CBr)c1
InChIInChI=1S/C13H14Br2N2O/c1-9(2)18-12-7-16-17(8-12)13-4-3-11(15)5-10(13)6-14/h3-5,7-9H,6H2,1-2H3
InChIKeyDTGYVMZKKCPJAB-UHFFFAOYSA-N
XLogP4.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole?
The IUPAC name of 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole (CID 114274149) is 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole.
What is the SMILES notation for 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole?
The canonical SMILES for 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole is CC(C)Oc1cnn(-c2ccc(Br)cc2CBr)c1.
What is the InChIKey of 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole?
The InChIKey is DTGYVMZKKCPJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O/c1-9(2)18-12-7-16-17(8-12)13-4-3-11(15)5-10(13)6-14/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole?
1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole has a molecular weight of 374.08 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(bromomethyl)phenyl]-4-propan-2-yloxypyrazole is sourced from PubChem (CID 114274149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).