3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid

C11H9BrN2O3 — CID 102823704

IUPAC3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid
SMILESCc1cc(Oc2cc(Br)cc(C(=O)O)c2)n[nH]1
InChIInChI=1S/C11H9BrN2O3/c1-6-2-10(14-13-6)17-9-4-7(11(15)16)3-8(12)5-9/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyHXYZXNRXJLBYNK-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.97
Rot. Bonds3

About 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid

3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid (PubChem CID 102823704) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid
PubChem CID102823704
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid
SMILESCc1cc(Oc2cc(Br)cc(C(=O)O)c2)n[nH]1
InChIInChI=1S/C11H9BrN2O3/c1-6-2-10(14-13-6)17-9-4-7(11(15)16)3-8(12)5-9/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyHXYZXNRXJLBYNK-UHFFFAOYSA-N
XLogP2.97
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid?
The IUPAC name of 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid (CID 102823704) is 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid?
The canonical SMILES for 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid is Cc1cc(Oc2cc(Br)cc(C(=O)O)c2)n[nH]1.
What is the InChIKey of 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid?
The InChIKey is HXYZXNRXJLBYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-6-2-10(14-13-6)17-9-4-7(11(15)16)3-8(12)5-9/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid?
3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid has a molecular weight of 297.11 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoic acid is sourced from PubChem (CID 102823704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).