methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate

C21H21N3O4 — CID 45275990

IUPACmethyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2)nn1C
InChIInChI=1S/C21H21N3O4/c1-24-19(13-18(22-24)15-9-5-4-6-10-15)28-14-16-11-7-8-12-17(16)20(23-27-3)21(25)26-2/h4-13H,14H2,1-3H3/b23-20+
InChIKeyWGIODYGVWUPJJK-BSYVCWPDSA-N
MW379.42 g/mol
LogP3.19
Rot. Bonds7

About methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate (PubChem CID 45275990) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate
PubChem CID45275990
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2)nn1C
InChIInChI=1S/C21H21N3O4/c1-24-19(13-18(22-24)15-9-5-4-6-10-15)28-14-16-11-7-8-12-17(16)20(23-27-3)21(25)26-2/h4-13H,14H2,1-3H3/b23-20+
InChIKeyWGIODYGVWUPJJK-BSYVCWPDSA-N
XLogP3.19
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate (CID 45275990) is methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2)nn1C.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate?
The InChIKey is WGIODYGVWUPJJK-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-24-19(13-18(22-24)15-9-5-4-6-10-15)28-14-16-11-7-8-12-17(16)20(23-27-3)21(25)26-2/h4-13H,14H2,1-3H3/b23-20+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate has a molecular weight of 379.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[2-[(1-methyl-3-phenylpyrazol-5-yl)oxymethyl]phenyl]acetate is sourced from PubChem (CID 45275990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).