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

C23H25N3O4 — CID 45276156

IUPACmethyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(C)c(C)c2)nn1C
InChIInChI=1S/C23H25N3O4/c1-15-10-11-17(12-16(15)2)20-13-21(26(3)24-20)30-14-18-8-6-7-9-19(18)22(25-29-5)23(27)28-4/h6-13H,14H2,1-5H3/b25-22+
InChIKeyNAGYZOZLEWLDDB-YYDJUVGSSA-N
MW407.47 g/mol
LogP3.81
Rot. Bonds7

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

methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 45276156) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID45276156
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(C)c(C)c2)nn1C
InChIInChI=1S/C23H25N3O4/c1-15-10-11-17(12-16(15)2)20-13-21(26(3)24-20)30-14-18-8-6-7-9-19(18)22(25-29-5)23(27)28-4/h6-13H,14H2,1-5H3/b25-22+
InChIKeyNAGYZOZLEWLDDB-YYDJUVGSSA-N
XLogP3.81
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.81
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-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 45276156) is methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(C)c(C)c2)nn1C.
What is the InChIKey of methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is NAGYZOZLEWLDDB-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-10-11-17(12-16(15)2)20-13-21(26(3)24-20)30-14-18-8-6-7-9-19(18)22(25-29-5)23(27)28-4/h6-13H,14H2,1-5H3/b25-22+.
What are the key properties of methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 407.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 45276156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).