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

C24H27N3O4 — CID 45276326

IUPACmethyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2cc(C)ccc2C)nn1C
InChIInChI=1S/C24H27N3O4/c1-15-11-12-16(2)20(13-15)21-17(3)23(27(4)25-21)31-14-18-9-7-8-10-19(18)22(26-30-6)24(28)29-5/h7-13H,14H2,1-6H3/b26-22+
InChIKeyQDYYSLIBRPELGP-XTCLZLMSSA-N
MW421.50 g/mol
LogP4.11
Rot. Bonds7

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

methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 45276326) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID45276326
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2cc(C)ccc2C)nn1C
InChIInChI=1S/C24H27N3O4/c1-15-11-12-16(2)20(13-15)21-17(3)23(27(4)25-21)31-14-18-9-7-8-10-19(18)22(26-30-6)24(28)29-5/h7-13H,14H2,1-6H3/b26-22+
InChIKeyQDYYSLIBRPELGP-XTCLZLMSSA-N
XLogP4.11
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.11
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-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 45276326) is methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2cc(C)ccc2C)nn1C.
What is the InChIKey of methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is QDYYSLIBRPELGP-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15-11-12-16(2)20(13-15)21-17(3)23(27(4)25-21)31-14-18-9-7-8-10-19(18)22(26-30-6)24(28)29-5/h7-13H,14H2,1-6H3/b26-22+.
What are the key properties of methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[3-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 421.50 g/mol, XLogP of 4.11, 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-(2,5-dimethylphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 45276326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).