3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid

C14H16N2O3 — CID 55040942

IUPAC3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
SMILESCCn1cc(COc2cc(C(=O)O)ccc2C)cn1
InChIInChI=1S/C14H16N2O3/c1-3-16-8-11(7-15-16)9-19-13-6-12(14(17)18)5-4-10(13)2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyFLVGQHMGUFIOEX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.49
Rot. Bonds5

About 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid

3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid (PubChem CID 55040942) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
PubChem CID55040942
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
SMILESCCn1cc(COc2cc(C(=O)O)ccc2C)cn1
InChIInChI=1S/C14H16N2O3/c1-3-16-8-11(7-15-16)9-19-13-6-12(14(17)18)5-4-10(13)2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyFLVGQHMGUFIOEX-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarboximidamide
CID 107657153
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989
2-[(1-ethylpyrazol-4-yl)methoxy]-4-methoxybenzoic acid
CID 62126311
1-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxyphenyl]ethanone
CID 62127437
5-[(1-ethylpyrazol-4-yl)methoxy]pyridine-3-carboxylic acid
CID 63852192
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290692
3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid
CID 62127778
3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 116800034
3-[(3,4-dichlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311939
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
1-[5-amino-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 116540975

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid (CID 55040942) is 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid is CCn1cc(COc2cc(C(=O)O)ccc2C)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid?
The InChIKey is FLVGQHMGUFIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-16-8-11(7-15-16)9-19-13-6-12(14(17)18)5-4-10(13)2/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid?
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.49, 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)methoxy]-4-methylbenzoic acid is sourced from PubChem (CID 55040942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).