1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole

C16H12Br2N2 — CID 104508555

IUPAC1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole
SMILESCc1cc(Br)ccc1-n1cc(-c2cccc(Br)c2)cn1
InChIInChI=1S/C16H12Br2N2/c1-11-7-15(18)5-6-16(11)20-10-13(9-19-20)12-3-2-4-14(17)8-12/h2-10H,1H3
InChIKeyXUPBIIHDFOBKSL-UHFFFAOYSA-N
MW392.09 g/mol
LogP5.37
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole

1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole (PubChem CID 104508555) has the molecular formula C16H12Br2N2 and a molecular weight of 392.09 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole
PubChem CID104508555
Molecular FormulaC16H12Br2N2
Molecular Weight392.09 g/mol
Exact Mass389.94
IUPAC Name1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole
SMILESCc1cc(Br)ccc1-n1cc(-c2cccc(Br)c2)cn1
InChIInChI=1S/C16H12Br2N2/c1-11-7-15(18)5-6-16(11)20-10-13(9-19-20)12-3-2-4-14(17)8-12/h2-10H,1H3
InChIKeyXUPBIIHDFOBKSL-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.09
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole (CID 104508555) is 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole is Cc1cc(Br)ccc1-n1cc(-c2cccc(Br)c2)cn1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole?
The InChIKey is XUPBIIHDFOBKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2/c1-11-7-15(18)5-6-16(11)20-10-13(9-19-20)12-3-2-4-14(17)8-12/h2-10H,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole?
1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole has a molecular weight of 392.09 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-4-(3-bromophenyl)pyrazole is sourced from PubChem (CID 104508555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).