N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

C27H23N5O4 — CID 21369241

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 21369241) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
• PubChem CID: 21369241
• Molecular Formula: C27H23N5O4
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.18
• IUPAC Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C27H23N5O4/c1-18-26(19(2)31(30-18)23-11-4-3-5-12-23)29-27(34)21-9-7-10-22(17-21)28-25(33)15-14-20-8-6-13-24(16-20)32(35)36/h3-17H,1-2H3,(H,28,33)(H,29,34)/b15-14+
• InChIKey: WIQLKLCSLCEZQL-CCEZHUSRSA-N
• XLogP: 5.30
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?

The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 21369241) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?

The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?

The InChIKey is WIQLKLCSLCEZQL-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-18-26(19(2)31(30-18)23-11-4-3-5-12-23)29-27(34)21-9-7-10-22(17-21)28-25(33)15-14-20-8-6-13-24(16-20)32(35)36/h3-17H,1-2H3,(H,28,33)(H,29,34)/b15-14+.

What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 481.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 21369241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).