5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid

C12H11BrN2O3 — CID 114896196

IUPAC5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
SMILESCCn1cc(Oc2ccc(Br)cc2C(=O)O)cn1
InChIInChI=1S/C12H11BrN2O3/c1-2-15-7-9(6-14-15)18-11-4-3-8(13)5-10(11)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChIKeyBAICYLWOESMHPK-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.16
Rot. Bonds4

About 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid

5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid (PubChem CID 114896196) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
PubChem CID114896196
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
SMILESCCn1cc(Oc2ccc(Br)cc2C(=O)O)cn1
InChIInChI=1S/C12H11BrN2O3/c1-2-15-7-9(6-14-15)18-11-4-3-8(13)5-10(11)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChIKeyBAICYLWOESMHPK-UHFFFAOYSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzenecarboximidamide
CID 114893388
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114061875
5-bromo-N'-hydroxy-2-(1-propylpyrazol-4-yl)oxybenzenecarboximidamide
CID 114892810
4-(4-bromophenoxy)-1-ethylpyrazole
CID 117229573
1-[2-(1-ethylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801587
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
1-[5-bromo-2-(1-propylpyrazol-4-yl)oxyphenyl]ethanol
CID 116801996
4-bromo-2-(1-propylpyrazol-4-yl)oxybenzenecarboximidamide
CID 114904944
2-(1-ethylpyrazol-4-yl)oxy-5-fluoropyridine-3-carboxylic acid
CID 114034149
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792581

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid?
The IUPAC name of 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid (CID 114896196) is 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid?
The canonical SMILES for 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid is CCn1cc(Oc2ccc(Br)cc2C(=O)O)cn1.
What is the InChIKey of 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid?
The InChIKey is BAICYLWOESMHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-2-15-7-9(6-14-15)18-11-4-3-8(13)5-10(11)12(16)17/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid?
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid has a molecular weight of 311.14 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 114896196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).