(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide

C30H30N6O3 — CID 24982291

IUPAC(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C30H30N6O3/c1-3-35(21-28(38)33-27-14-12-26(13-15-27)32-22(2)37)29(39)16-11-25-20-36(19-23-8-5-4-6-9-23)34-30(25)24-10-7-17-31-18-24/h4-18,20H,3,19,21H2,1-2H3,(H,32,37)(H,33,38)/b16-11+
InChIKeyLMRMXKYIRORUSK-LFIBNONCSA-N
MW522.61 g/mol
LogP4.45
Rot. Bonds10

About (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide

(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide (PubChem CID 24982291) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide
PubChem CID24982291
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C30H30N6O3/c1-3-35(21-28(38)33-27-14-12-26(13-15-27)32-22(2)37)29(39)16-11-25-20-36(19-23-8-5-4-6-9-23)34-30(25)24-10-7-17-31-18-24/h4-18,20H,3,19,21H2,1-2H3,(H,32,37)(H,33,38)/b16-11+
InChIKeyLMRMXKYIRORUSK-LFIBNONCSA-N
XLogP4.45
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.45
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 (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide (CID 24982291) is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide?
The InChIKey is LMRMXKYIRORUSK-LFIBNONCSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-3-35(21-28(38)33-27-14-12-26(13-15-27)32-22(2)37)29(39)16-11-25-20-36(19-23-8-5-4-6-9-23)34-30(25)24-10-7-17-31-18-24/h4-18,20H,3,19,21H2,1-2H3,(H,32,37)(H,33,38)/b16-11+.
What are the key properties of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide?
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide has a molecular weight of 522.61 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide is sourced from PubChem (CID 24982291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).