3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole

C11H9Br3N2O — CID 114692719

IUPAC3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Br)cc1Cn1nc(Br)cc1Br
InChIInChI=1S/C11H9Br3N2O/c1-17-9-3-2-8(12)4-7(9)6-16-11(14)5-10(13)15-16/h2-5H,6H2,1H3
InChIKeyJFBKEDDGUCNXDP-UHFFFAOYSA-N
MW424.92 g/mol
LogP4.23
Rot. Bonds3

About 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole

3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole (PubChem CID 114692719) has the molecular formula C11H9Br3N2O and a molecular weight of 424.92 g/mol. Its IUPAC name is 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole
PubChem CID114692719
Molecular FormulaC11H9Br3N2O
Molecular Weight424.92 g/mol
Exact Mass421.83
IUPAC Name3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Br)cc1Cn1nc(Br)cc1Br
InChIInChI=1S/C11H9Br3N2O/c1-17-9-3-2-8(12)4-7(9)6-16-11(14)5-10(13)15-16/h2-5H,6H2,1H3
InChIKeyJFBKEDDGUCNXDP-UHFFFAOYSA-N
XLogP4.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 54970604
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1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole
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CID 10693794
3,5-dibromo-1-[(2,5-difluorophenyl)methyl]pyrazole
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CID 1360129
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
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1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
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CID 81340545
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CID 79106520
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CID 63769907

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole (CID 114692719) is 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole is COc1ccc(Br)cc1Cn1nc(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole?
The InChIKey is JFBKEDDGUCNXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br3N2O/c1-17-9-3-2-8(12)4-7(9)6-16-11(14)5-10(13)15-16/h2-5H,6H2,1H3.
What are the key properties of 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole?
3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole has a molecular weight of 424.92 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-[(5-bromo-2-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 114692719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).