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

C20H26N4O5 — CID 11574926

IUPACmethyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCCOc1c(/C=N/OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)nn1C
InChIInChI=1S/C20H26N4O5/c1-6-11-28-19-17(14(2)22-24(19)3)12-21-29-13-15-9-7-8-10-16(15)18(23-27-5)20(25)26-4/h7-10,12H,6,11,13H2,1-5H3/b21-12+,23-18+
InChIKeyNIFKUEDJVYQBPC-SJOJDKPBSA-N
MW402.45 g/mol
LogP2.59
Rot. Bonds10

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

methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 11574926) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID11574926
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Namemethyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCCOc1c(/C=N/OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)nn1C
InChIInChI=1S/C20H26N4O5/c1-6-11-28-19-17(14(2)22-24(19)3)12-21-29-13-15-9-7-8-10-16(15)18(23-27-5)20(25)26-4/h7-10,12H,6,11,13H2,1-5H3/b21-12+,23-18+
InChIKeyNIFKUEDJVYQBPC-SJOJDKPBSA-N
XLogP2.59
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.59
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)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 11574926) is methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CCCOc1c(/C=N/OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)nn1C.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is NIFKUEDJVYQBPC-SJOJDKPBSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-6-11-28-19-17(14(2)22-24(19)3)12-21-29-13-15-9-7-8-10-16(15)18(23-27-5)20(25)26-4/h7-10,12H,6,11,13H2,1-5H3/b21-12+,23-18+.
What are the key properties of methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 402.45 g/mol, XLogP of 2.59, 10 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)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 11574926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).