3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one

C27H21N3O5 — CID 3975125

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 3975125) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 3975125
• Molecular Formula: C27H21N3O5
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.15
• IUPAC Name: 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
• SMILES: Cc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H21N3O5/c1-18-7-8-19(15-23(18)30(32)33)24(31)11-9-21-17-29(22-5-3-2-4-6-22)28-27(21)20-10-12-25-26(16-20)35-14-13-34-25/h2-12,15-17H,13-14H2,1H3
• InChIKey: MKAUJKHKUZIBEX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
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 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (CID 3975125) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].

What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?

The InChIKey is MKAUJKHKUZIBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-18-7-8-19(15-23(18)30(32)33)24(31)11-9-21-17-29(22-5-3-2-4-6-22)28-27(21)20-10-12-25-26(16-20)35-14-13-34-25/h2-12,15-17H,13-14H2,1H3.

What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 467.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3975125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).