methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate

C14H14N2O4 — CID 104508656

IUPACmethyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-c1nn(C)cc1C=O
InChIInChI=1S/C14H14N2O4/c1-16-7-10(8-17)14(15-16)11-5-3-4-6-12(11)20-9-13(18)19-2/h3-8H,9H2,1-2H3
InChIKeyQVZZQXYIZMMHPH-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.45
Rot. Bonds5

About methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate

methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate (PubChem CID 104508656) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate
PubChem CID104508656
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-c1nn(C)cc1C=O
InChIInChI=1S/C14H14N2O4/c1-16-7-10(8-17)14(15-16)11-5-3-4-6-12(11)20-9-13(18)19-2/h3-8H,9H2,1-2H3
InChIKeyQVZZQXYIZMMHPH-UHFFFAOYSA-N
XLogP1.45
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-formylphenoxy)acetate
CID 5151625
methyl 2-(2-bromo-3-formylphenoxy)acetate
CID 59515358
3-(2-bromophenyl)-1-methylpyrazole-4-carbaldehyde
CID 43141306
methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate
CID 166101667
methyl 2-[3-(2-hydroxyphenyl)-2-methylphenoxy]acetate
CID 10659779
methyl 2-[2-[9-[2-(2-methoxy-2-oxoethoxy)phenyl]fluoren-9-yl]phenoxy]acetate
CID 70139982
CID 58544147
CID 58544147
methyl 2-(2-benzoyl-3-hydroxyphenoxy)acetate
CID 10827050
methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)naphthalen-1-yl]naphthalen-1-yl]oxyacetate
CID 172816463
2-(2-methoxy-2-oxoethoxy)benzoic acid
CID 11218054
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
[3-(2-methoxyphenyl)-1-methylpyrazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124688381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate?
The IUPAC name of methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate (CID 104508656) is methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate is COC(=O)COc1ccccc1-c1nn(C)cc1C=O.
What is the InChIKey of methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate?
The InChIKey is QVZZQXYIZMMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-16-7-10(8-17)14(15-16)11-5-3-4-6-12(11)20-9-13(18)19-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate?
methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate has a molecular weight of 274.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-formyl-1-methylpyrazol-3-yl)phenoxy]acetate is sourced from PubChem (CID 104508656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).