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

C21H21N3O5 — CID 135930433

IUPACmethyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C
InChIInChI=1S/C21H21N3O5/c1-24-19(12-17(22-24)16-10-6-7-11-18(16)25)29-13-14-8-4-5-9-15(14)20(23-28-3)21(26)27-2/h4-12,25H,13H2,1-3H3/b23-20+
InChIKeyPDLAARBCVJBPAY-BSYVCWPDSA-N
MW395.42 g/mol
LogP2.90
Rot. Bonds7

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

methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 135930433) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID135930433
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C
InChIInChI=1S/C21H21N3O5/c1-24-19(12-17(22-24)16-10-6-7-11-18(16)25)29-13-14-8-4-5-9-15(14)20(23-28-3)21(26)27-2/h4-12,25H,13H2,1-3H3/b23-20+
InChIKeyPDLAARBCVJBPAY-BSYVCWPDSA-N
XLogP2.90
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Related Compounds

methyl (E)-2-[2-[[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930432
Pyraoxystrobin
CID 45380417
methyl (E)-3-methoxy-2-[2-[[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258788
methyl (E)-3-methoxy-2-[2-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258789
methyl (E)-3-methoxy-2-[2-[[1-methyl-3-(2-phenylmethoxyphenyl)pyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258790
[2-[5-[[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methoxy]-1-methylpyrazol-3-yl]phenyl] 4-fluorobenzoate
CID 45258889
methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930421
methyl (E)-2-[2-[[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930431
5-[2-(1,5-Diphenylpyrazol-3-yl)phenoxy]pentanoic acid
CID 71567376
4-[2-(1-Cyclopentyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
CID 71567510
4-[2-(1-Cyclohexyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
CID 71567642
4-[2-(1-Cycloheptyl-5-phenylpyrazol-3-yl)phenoxy]butanoic acid
CID 71567643

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 135930433) is methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C.
What is the InChIKey of methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is PDLAARBCVJBPAY-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-24-19(12-17(22-24)16-10-6-7-11-18(16)25)29-13-14-8-4-5-9-15(14)20(23-28-3)21(26)27-2/h4-12,25H,13H2,1-3H3/b23-20+.
What are the key properties of methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 395.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 135930433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).