[2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C28H22N4O4 — CID 2114967

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H22N4O4/c1-35-25-14-9-21(10-15-25)28-22(18-32(31-28)24-5-3-2-4-6-24)11-16-27(34)36-19-26(33)30-23-12-7-20(17-29)8-13-23/h2-16,18H,19H2,1H3,(H,30,33)/b16-11+
InChIKeyKHCKFJXYWAIOFV-LFIBNONCSA-N
MW478.51 g/mol
LogP4.61
Rot. Bonds8

About [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2114967) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID2114967
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H22N4O4/c1-35-25-14-9-21(10-15-25)28-22(18-32(31-28)24-5-3-2-4-6-24)11-16-27(34)36-19-26(33)30-23-12-7-20(17-29)8-13-23/h2-16,18H,19H2,1H3,(H,30,33)/b16-11+
InChIKeyKHCKFJXYWAIOFV-LFIBNONCSA-N
XLogP4.61
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylpyrazol-3-yl)phenoxy]-N-(4-phenylphenyl)acetamide
CID 117671214
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2113144
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2372973
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145966690
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 2339155
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
CID 70690534
3-(4-methoxyphenyl)-N,1-diphenyl-1H-pyrazole-4-carboxamide
CID 1206526
4-({3-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acryloyl}amino)benzoic acid
CID 2173003
(Z)-N-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2175719
(Z)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2295078
4-({[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360916
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2383608

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2114967) is [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is KHCKFJXYWAIOFV-LFIBNONCSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-35-25-14-9-21(10-15-25)28-22(18-32(31-28)24-5-3-2-4-6-24)11-16-27(34)36-19-26(33)30-23-12-7-20(17-29)8-13-23/h2-16,18H,19H2,1H3,(H,30,33)/b16-11+.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 478.51 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2114967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).