[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C23H22N4O4 — CID 2568669

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H22N4O4/c1-15-20(16(2)27(26-15)19-6-4-3-5-7-19)12-13-22(29)31-14-21(28)25-18-10-8-17(9-11-18)23(24)30/h3-13H,14H2,1-2H3,(H2,24,30)(H,25,28)/b13-12+
InChIKeyVOLMAUBNGHUDJJ-OUKQBFOZSA-N
MW418.45 g/mol
LogP2.78
Rot. Bonds7

About [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 2568669) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID2568669
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H22N4O4/c1-15-20(16(2)27(26-15)19-6-4-3-5-7-19)12-13-22(29)31-14-21(28)25-18-10-8-17(9-11-18)23(24)30/h3-13H,14H2,1-2H3,(H2,24,30)(H,25,28)/b13-12+
InChIKeyVOLMAUBNGHUDJJ-OUKQBFOZSA-N
XLogP2.78
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 2568669) is [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is VOLMAUBNGHUDJJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-20(16(2)27(26-15)19-6-4-3-5-7-19)12-13-22(29)31-14-21(28)25-18-10-8-17(9-11-18)23(24)30/h3-13H,14H2,1-2H3,(H2,24,30)(H,25,28)/b13-12+.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 418.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2568669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).