methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C19H24N4O5 — CID 11545539

IUPACmethyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCOc1c(/C=N/OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)nn1C
InChIInChI=1S/C19H24N4O5/c1-6-27-18-16(13(2)21-23(18)3)11-20-28-12-14-9-7-8-10-15(14)17(22-26-5)19(24)25-4/h7-11H,6,12H2,1-5H3/b20-11+,22-17+
InChIKeyHPMNTTRQSRIQMH-URBIQPSMSA-N
MW388.42 g/mol
LogP2.20
Rot. Bonds9

About methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 11545539) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID11545539
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Namemethyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCOc1c(/C=N/OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)nn1C
InChIInChI=1S/C19H24N4O5/c1-6-27-18-16(13(2)21-23(18)3)11-20-28-12-14-9-7-8-10-15(14)17(22-26-5)19(24)25-4/h7-11H,6,12H2,1-5H3/b20-11+,22-17+
InChIKeyHPMNTTRQSRIQMH-URBIQPSMSA-N
XLogP2.20
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 11545539) is methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CCOc1c(/C=N/OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)nn1C.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is HPMNTTRQSRIQMH-URBIQPSMSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-6-27-18-16(13(2)21-23(18)3)11-20-28-12-14-9-7-8-10-15(14)17(22-26-5)19(24)25-4/h7-11H,6,12H2,1-5H3/b20-11+,22-17+.
What are the key properties of methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 388.42 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-(5-ethoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 11545539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).