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

C22H22N2O5 — CID 135930421

IUPACmethyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C
InChIInChI=1S/C22H22N2O5/c1-24-21(12-19(23-24)17-10-6-7-11-20(17)25)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14,25H,13H2,1-3H3/b18-14+
InChIKeyQMYMZNITWMFRPZ-NBVRZTHBSA-N
MW394.43 g/mol
LogP3.53
Rot. Bonds7

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

methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 135930421) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID135930421
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C
InChIInChI=1S/C22H22N2O5/c1-24-21(12-19(23-24)17-10-6-7-11-20(17)25)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14,25H,13H2,1-3H3/b18-14+
InChIKeyQMYMZNITWMFRPZ-NBVRZTHBSA-N
XLogP3.53
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-Fenpyroximate (free acid)
CID 101126861
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-hydroxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930431
methyl (2E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 135930433
2-[5-Methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
CID 67607503
2-[3,5-Diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071753
1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl benzoate
CID 44537806

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 135930421) is methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2O)nn1C.
What is the InChIKey of methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is QMYMZNITWMFRPZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-24-21(12-19(23-24)17-10-6-7-11-20(17)25)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14,25H,13H2,1-3H3/b18-14+.
What are the key properties of methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 394.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 135930421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).