5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid

C11H9BrN2O3 — CID 117217765

IUPAC5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1COc1ccccc1Br
InChIInChI=1S/C11H9BrN2O3/c12-8-3-1-2-4-10(8)17-6-9-7(11(15)16)5-13-14-9/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyLRCHBWLVOGVBTB-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.45
Rot. Bonds4

About 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid

5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 117217765) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid
PubChem CID117217765
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1COc1ccccc1Br
InChIInChI=1S/C11H9BrN2O3/c12-8-3-1-2-4-10(8)17-6-9-7(11(15)16)5-13-14-9/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyLRCHBWLVOGVBTB-UHFFFAOYSA-N
XLogP2.45
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid (CID 117217765) is 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1COc1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is LRCHBWLVOGVBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-8-3-1-2-4-10(8)17-6-9-7(11(15)16)5-13-14-9/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid?
5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 297.11 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenoxy)methyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 117217765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).