4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole

C12H12Br2N2 — CID 66439260

IUPAC4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole
SMILESCCc1c(CBr)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C12H12Br2N2/c1-2-12-9(7-13)8-15-16(12)11-5-3-10(14)4-6-11/h3-6,8H,2,7H2,1H3
InChIKeyXKFXJJGXUOTWOK-UHFFFAOYSA-N
MW344.05 g/mol
LogP4.09
Rot. Bonds3

About 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole

4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole (PubChem CID 66439260) has the molecular formula C12H12Br2N2 and a molecular weight of 344.05 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole
PubChem CID66439260
Molecular FormulaC12H12Br2N2
Molecular Weight344.05 g/mol
Exact Mass341.94
IUPAC Name4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole
SMILESCCc1c(CBr)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C12H12Br2N2/c1-2-12-9(7-13)8-15-16(12)11-5-3-10(14)4-6-11/h3-6,8H,2,7H2,1H3
InChIKeyXKFXJJGXUOTWOK-UHFFFAOYSA-N
XLogP4.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.05
LogP ≤ 54.09
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-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole?
The IUPAC name of 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole (CID 66439260) is 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole is CCc1c(CBr)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole?
The InChIKey is XKFXJJGXUOTWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2/c1-2-12-9(7-13)8-15-16(12)11-5-3-10(14)4-6-11/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole?
4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole has a molecular weight of 344.05 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-bromophenyl)-5-ethylpyrazole is sourced from PubChem (CID 66439260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).