2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide

C29H24Cl2N4O3 — CID 1113288

IUPAC2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H24Cl2N4O3/c30-22-11-12-24(25(31)18-22)28(36)32-26(29(37)34-13-15-38-16-14-34)17-21-19-35(23-9-5-2-6-10-23)33-27(21)20-7-3-1-4-8-20/h1-12,17-19H,13-16H2,(H,32,36)/b26-17+
InChIKeyOTLKBEYBTAYTDE-YZSQISJMSA-N
MW547.44 g/mol
LogP5.48
Rot. Bonds6

About 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide

2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1113288) has the molecular formula C29H24Cl2N4O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1113288
Molecular FormulaC29H24Cl2N4O3
Molecular Weight547.44 g/mol
Exact Mass546.12
IUPAC Name2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H24Cl2N4O3/c30-22-11-12-24(25(31)18-22)28(36)32-26(29(37)34-13-15-38-16-14-34)17-21-19-35(23-9-5-2-6-10-23)33-27(21)20-7-3-1-4-8-20/h1-12,17-19H,13-16H2,(H,32,36)/b26-17+
InChIKeyOTLKBEYBTAYTDE-YZSQISJMSA-N
XLogP5.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
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 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide (CID 1113288) is 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide is O=C(N/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is OTLKBEYBTAYTDE-YZSQISJMSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3/c30-22-11-12-24(25(31)18-22)28(36)32-26(29(37)34-13-15-38-16-14-34)17-21-19-35(23-9-5-2-6-10-23)33-27(21)20-7-3-1-4-8-20/h1-12,17-19H,13-16H2,(H,32,36)/b26-17+.
What are the key properties of 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 547.44 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1113288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).