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

C13H14N2O3 — CID 116800034

IUPAC3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
SMILESCCn1cc(OCc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C13H14N2O3/c1-2-15-8-12(7-14-15)18-9-10-4-3-5-11(6-10)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyAMUFDIIDIGKHGP-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.18
Rot. Bonds5

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

3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid (PubChem CID 116800034) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
PubChem CID116800034
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
SMILESCCn1cc(OCc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C13H14N2O3/c1-2-15-8-12(7-14-15)18-9-10-4-3-5-11(6-10)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyAMUFDIIDIGKHGP-UHFFFAOYSA-N
XLogP2.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102765633
N-[[3-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methyl]-2-methylpropan-2-amine
CID 116803349
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19290598
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
5-[(1-ethylpyrazol-4-yl)methoxy]pyridine-3-carboxylic acid
CID 63852192
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
2-[4-[(3-fluorophenyl)methoxy]pyrazol-1-yl]acetic acid
CID 117234298
6-[(1-ethylpyrazol-4-yl)oxymethyl]quinoline
CID 116804581
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
2-[4-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]acetic acid
CID 117234296
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid (CID 116800034) is 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid is CCn1cc(OCc2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid?
The InChIKey is AMUFDIIDIGKHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-15-8-12(7-14-15)18-9-10-4-3-5-11(6-10)13(16)17/h3-8H,2,9H2,1H3,(H,16,17).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid?
3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 116800034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).