(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C31H31N5O3 — CID 24820059

IUPAC(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C31H31N5O3/c1-4-35(21-29(38)33-27-17-15-26(16-18-27)32-23(3)37)30(39)19-14-25-20-36(28-8-6-5-7-9-28)34-31(25)24-12-10-22(2)11-13-24/h5-20H,4,21H2,1-3H3,(H,32,37)(H,33,38)/b19-14+
InChIKeyBUNJENNJTDRATO-XMHGGMMESA-N
MW521.62 g/mol
LogP5.31
Rot. Bonds9

About (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 24820059) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID24820059
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C31H31N5O3/c1-4-35(21-29(38)33-27-17-15-26(16-18-27)32-23(3)37)30(39)19-14-25-20-36(28-8-6-5-7-9-28)34-31(25)24-12-10-22(2)11-13-24/h5-20H,4,21H2,1-3H3,(H,32,37)(H,33,38)/b19-14+
InChIKeyBUNJENNJTDRATO-XMHGGMMESA-N
XLogP5.31
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 24820059) is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is BUNJENNJTDRATO-XMHGGMMESA-N. The full InChI is InChI=1S/C31H31N5O3/c1-4-35(21-29(38)33-27-17-15-26(16-18-27)32-23(3)37)30(39)19-14-25-20-36(28-8-6-5-7-9-28)34-31(25)24-12-10-22(2)11-13-24/h5-20H,4,21H2,1-3H3,(H,32,37)(H,33,38)/b19-14+.
What are the key properties of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 521.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 24820059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).