3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid

C13H13BrN2O3 — CID 102765633

IUPAC3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
SMILESCCn1cc(OCc2ccc(C(=O)O)cc2Br)cn1
InChIInChI=1S/C13H13BrN2O3/c1-2-16-7-11(6-15-16)19-8-10-4-3-9(13(17)18)5-12(10)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyYTTAIDWMTHXOER-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.94
Rot. Bonds5

About 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid

3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid (PubChem CID 102765633) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
PubChem CID102765633
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
SMILESCCn1cc(OCc2ccc(C(=O)O)cc2Br)cn1
InChIInChI=1S/C13H13BrN2O3/c1-2-16-7-11(6-15-16)19-8-10-4-3-9(13(17)18)5-12(10)14/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyYTTAIDWMTHXOER-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 116800034
[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102774129
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
4-[(2-bromophenyl)methoxy]-1-ethylpyrazole
CID 116804675
3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid
CID 102765543
4-[(1-ethylpyrazol-4-yl)oxymethyl]-5-methylthiophene-2-carboxylic acid
CID 116800042
4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114274380
3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
CID 102765519
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
methyl 2-[(1-ethylpyrazol-4-yl)oxymethyl]benzoate
CID 116800061
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
4-[(3-bromo-4-methoxyphenyl)methoxy]-1-ethylpyrazole
CID 116804533

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid (CID 102765633) is 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid is CCn1cc(OCc2ccc(C(=O)O)cc2Br)cn1.
What is the InChIKey of 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid?
The InChIKey is YTTAIDWMTHXOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-16-7-11(6-15-16)19-8-10-4-3-9(13(17)18)5-12(10)14/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid?
3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid has a molecular weight of 325.16 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 102765633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).