[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C26H26N4O5 — CID 41475168

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1OC
InChIInChI=1S/C26H26N4O5/c1-29(15-7-14-27)24(31)18-35-25(32)13-11-20-17-30(21-8-5-4-6-9-21)28-26(20)19-10-12-22(33-2)23(16-19)34-3/h4-6,8-13,16-17H,7,15,18H2,1-3H3/b13-11+
InChIKeyCWISPYRFFIZMEE-ACCUITESSA-N
MW474.52 g/mol
LogP3.48
Rot. Bonds10

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 41475168) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID41475168
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1OC
InChIInChI=1S/C26H26N4O5/c1-29(15-7-14-27)24(31)18-35-25(32)13-11-20-17-30(21-8-5-4-6-9-21)28-26(20)19-10-12-22(33-2)23(16-19)34-3/h4-6,8-13,16-17H,7,15,18H2,1-3H3/b13-11+
InChIKeyCWISPYRFFIZMEE-ACCUITESSA-N
XLogP3.48
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41475121
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389944
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(E)-N-(1-cyclopropylethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 42942211
[(3S)-2-oxooxolan-3-yl] (Z)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92933856
(2-oxooxolan-3-yl) 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4826306
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
(E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2338764
3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783158
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 41475168) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1OC.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is CWISPYRFFIZMEE-ACCUITESSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-29(15-7-14-27)24(31)18-35-25(32)13-11-20-17-30(21-8-5-4-6-9-21)28-26(20)19-10-12-22(33-2)23(16-19)34-3/h4-6,8-13,16-17H,7,15,18H2,1-3H3/b13-11+.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 474.52 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 41475168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).