[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C28H30N4O4 — CID 16577522

IUPAC[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cccc(N4CCCC4=O)c3)c2C)cc1
InChIInChI=1S/C28H30N4O4/c1-19-9-11-22(12-10-19)17-32-21(3)25(20(2)30-32)13-14-28(35)36-18-26(33)29-23-6-4-7-24(16-23)31-15-5-8-27(31)34/h4,6-7,9-14,16H,5,8,15,17-18H2,1-3H3,(H,29,33)/b14-13+
InChIKeyFARXURXAXSOTRD-BUHFOSPRSA-N
MW486.57 g/mol
LogP4.18
Rot. Bonds8

About [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 16577522) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
PubChem CID16577522
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cccc(N4CCCC4=O)c3)c2C)cc1
InChIInChI=1S/C28H30N4O4/c1-19-9-11-22(12-10-19)17-32-21(3)25(20(2)30-32)13-14-28(35)36-18-26(33)29-23-6-4-7-24(16-23)31-15-5-8-27(31)34/h4,6-7,9-14,16H,5,8,15,17-18H2,1-3H3,(H,29,33)/b14-13+
InChIKeyFARXURXAXSOTRD-BUHFOSPRSA-N
XLogP4.18
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.18
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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 4857375
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608276
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6218702
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2500291
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 36698957
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2,2-dimethylpropanoate
CID 7686879
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(hydroxymethyl)benzoate
CID 36572037
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-methoxy-5-methylbenzoate
CID 36707531
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 2551830
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30511164

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 16577522) is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cccc(N4CCCC4=O)c3)c2C)cc1.
What is the InChIKey of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is FARXURXAXSOTRD-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-19-9-11-22(12-10-19)17-32-21(3)25(20(2)30-32)13-14-28(35)36-18-26(33)29-23-6-4-7-24(16-23)31-15-5-8-27(31)34/h4,6-7,9-14,16H,5,8,15,17-18H2,1-3H3,(H,29,33)/b14-13+.
What are the key properties of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 486.57 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16577522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).