N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

C31H24N6O4 — CID 1420861

About N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide

N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 1420861) has the molecular formula C31H24N6O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
• PubChem CID: 1420861
• Molecular Formula: C31H24N6O4
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
• SMILES: O=C(NCc1cccnc1)C(=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H24N6O4/c38-30(23-10-3-1-4-11-23)34-28(31(39)33-20-22-9-8-16-32-19-22)18-25-21-36(26-13-5-2-6-14-26)35-29(25)24-12-7-15-27(17-24)37(40)41/h1-19,21H,20H2,(H,33,39)(H,34,38)
• InChIKey: RTYQXQJTXUZDIP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide (CID 1420861) is N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is O=C(NCc1cccnc1)C(=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1.

What is the InChIKey of N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?

The InChIKey is RTYQXQJTXUZDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O4/c38-30(23-10-3-1-4-11-23)34-28(31(39)33-20-22-9-8-16-32-19-22)18-25-21-36(26-13-5-2-6-14-26)35-29(25)24-12-7-15-27(17-24)37(40)41/h1-19,21H,20H2,(H,33,39)(H,34,38).

What are the key properties of N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide?

N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 544.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 1420861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).