dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate

C18H21N3O5 — CID 168568363

IUPACdimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
SMILESCCn1cc(COc2ccccc2N/C(=C/C(=O)OC)C(=O)OC)cn1
InChIInChI=1S/C18H21N3O5/c1-4-21-11-13(10-19-21)12-26-16-8-6-5-7-14(16)20-15(18(23)25-3)9-17(22)24-2/h5-11,20H,4,12H2,1-3H3/b15-9+
InChIKeyWTGBICUHGNVDJZ-OQLLNIDSSA-N
MW359.38 g/mol
LogP2.12
Rot. Bonds8

About dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate

dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate (PubChem CID 168568363) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
PubChem CID168568363
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namedimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
SMILESCCn1cc(COc2ccccc2N/C(=C/C(=O)OC)C(=O)OC)cn1
InChIInChI=1S/C18H21N3O5/c1-4-21-11-13(10-19-21)12-26-16-8-6-5-7-14(16)20-15(18(23)25-3)9-17(22)24-2/h5-11,20H,4,12H2,1-3H3/b15-9+
InChIKeyWTGBICUHGNVDJZ-OQLLNIDSSA-N
XLogP2.12
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
2-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 62126855
1-ethyl-4-[(2-fluorophenoxy)methyl]pyrazole
CID 64766010
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 62126496
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 55040995
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-N-methylethanamine
CID 62125623
dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate
CID 168566370
(1S)-1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 78936450
1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-N-methylpropan-1-amine
CID 62128091

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate (CID 168568363) is dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate is CCn1cc(COc2ccccc2N/C(=C/C(=O)OC)C(=O)OC)cn1.
What is the InChIKey of dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate?
The InChIKey is WTGBICUHGNVDJZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-4-21-11-13(10-19-21)12-26-16-8-6-5-7-14(16)20-15(18(23)25-3)9-17(22)24-2/h5-11,20H,4,12H2,1-3H3/b15-9+.
What are the key properties of dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate has a molecular weight of 359.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[(1-ethylpyrazol-4-yl)methoxy]anilino]but-2-enedioate is sourced from PubChem (CID 168568363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).