3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid

C13H13BrN2O3 — CID 103002882

IUPAC3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
SMILESCn1nccc1CCOc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H13BrN2O3/c1-16-9(5-7-15-16)6-8-19-12-10(13(17)18)3-2-4-11(12)14/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyKXLJMBPCACWDOD-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.50
Rot. Bonds5

About 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid

3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid (PubChem CID 103002882) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
PubChem CID103002882
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
SMILESCn1nccc1CCOc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H13BrN2O3/c1-16-9(5-7-15-16)6-8-19-12-10(13(17)18)3-2-4-11(12)14/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyKXLJMBPCACWDOD-UHFFFAOYSA-N
XLogP2.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003833
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
4-methoxy-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 102999412
2-(2-methylpyrazol-3-yl)ethyl 3-amino-2-ethoxybenzoate
CID 103013683
2-[2-[2-(2-methylpyrazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103268835
5-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]-1-methylpyrazole
CID 103003812
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 61391227
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid (CID 103002882) is 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid is Cn1nccc1CCOc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid?
The InChIKey is KXLJMBPCACWDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-16-9(5-7-15-16)6-8-19-12-10(13(17)18)3-2-4-11(12)14/h2-5,7H,6,8H2,1H3,(H,17,18).
What are the key properties of 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid?
3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid has a molecular weight of 325.16 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid is sourced from PubChem (CID 103002882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).