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

C24H27N3O5 — CID 45276498

IUPACmethyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCOc1ccc(-c2nn(C)c(OCc3ccccc3/C(=N\OC)C(=O)OC)c2C)cc1
InChIInChI=1S/C24H27N3O5/c1-6-31-19-13-11-17(12-14-19)21-16(2)23(27(3)25-21)32-15-18-9-7-8-10-20(18)22(26-30-5)24(28)29-4/h7-14H,6,15H2,1-5H3/b26-22+
InChIKeyKTDXNRSXLCMBGA-XTCLZLMSSA-N
MW437.50 g/mol
LogP3.90
Rot. Bonds9

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

methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 45276498) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID45276498
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namemethyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCCOc1ccc(-c2nn(C)c(OCc3ccccc3/C(=N\OC)C(=O)OC)c2C)cc1
InChIInChI=1S/C24H27N3O5/c1-6-31-19-13-11-17(12-14-19)21-16(2)23(27(3)25-21)32-15-18-9-7-8-10-20(18)22(26-30-5)24(28)29-4/h7-14H,6,15H2,1-5H3/b26-22+
InChIKeyKTDXNRSXLCMBGA-XTCLZLMSSA-N
XLogP3.90
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 45276498) is methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate is CCOc1ccc(-c2nn(C)c(OCc3ccccc3/C(=N\OC)C(=O)OC)c2C)cc1.
What is the InChIKey of methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is KTDXNRSXLCMBGA-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-6-31-19-13-11-17(12-14-19)21-16(2)23(27(3)25-21)32-15-18-9-7-8-10-20(18)22(26-30-5)24(28)29-4/h7-14H,6,15H2,1-5H3/b26-22+.
What are the key properties of methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 437.50 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[3-(4-ethoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 45276498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).