ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate

C22H23N3O3 — CID 101384678

IUPACethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1)c1cc(OCC)n(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O3/c1-3-27-21-15-20(24-25(21)18-13-9-6-10-14-18)19(22(26)28-4-2)16-23-17-11-7-5-8-12-17/h5-16,23H,3-4H2,1-2H3/b19-16+
InChIKeyIJKJOFBUPXLOSU-KNTRCKAVSA-N
MW377.44 g/mol
LogP4.29
Rot. Bonds8

About ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate

ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate (PubChem CID 101384678) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate
PubChem CID101384678
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1)c1cc(OCC)n(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O3/c1-3-27-21-15-20(24-25(21)18-13-9-6-10-14-18)19(22(26)28-4-2)16-23-17-11-7-5-8-12-17/h5-16,23H,3-4H2,1-2H3/b19-16+
InChIKeyIJKJOFBUPXLOSU-KNTRCKAVSA-N
XLogP4.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[[(E)-1-anilino-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 10861504
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-ethoxy-1-phenylpyrazole-3-carboxamide
CID 75537668
(5-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 95756843
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
(1-anilino-3-ethoxy-3-oxoprop-1-en-2-yl)-triphenylphosphanium
CID 102222732
ethyl (Z)-3-[[(Z)-1-(4-fluoroanilino)-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 101123648
1-(5-methoxy-1-phenylpyrazol-3-yl)ethanone
CID 90129522
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate
CID 15991392
N,N-dimethyl-5-pentoxy-1-phenylpyrazole-3-carboxamide
CID 3043183
diethyl oxalate;N-phenylaniline
CID 174415380

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate (CID 101384678) is ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate is CCOC(=O)/C(=C/Nc1ccccc1)c1cc(OCC)n(-c2ccccc2)n1.
What is the InChIKey of ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate?
The InChIKey is IJKJOFBUPXLOSU-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-27-21-15-20(24-25(21)18-13-9-6-10-14-18)19(22(26)28-4-2)16-23-17-11-7-5-8-12-17/h5-16,23H,3-4H2,1-2H3/b19-16+.
What are the key properties of ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate?
ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-anilino-2-(5-ethoxy-1-phenylpyrazol-3-yl)prop-2-enoate is sourced from PubChem (CID 101384678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).