(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

C26H24N4O4 — CID 19559121

About (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559121) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559121
• Molecular Formula: C26H24N4O4
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.18
• IUPAC Name: (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
• InChI: InChI=1S/C26H24N4O4/c1-18-26(30(32)33)19(2)29(27-18)17-22-16-20(7-13-25(22)34-3)6-12-24(31)21-8-10-23(11-9-21)28-14-4-5-15-28/h4-16H,17H2,1-3H3/b12-6+
• InChIKey: PDOBAZPEVIPGHB-WUXMJOGZSA-N
• XLogP: 5.15
• TPSA: 92.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	5.15
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 (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559121) is (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C.

What is the InChIKey of (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The InChIKey is PDOBAZPEVIPGHB-WUXMJOGZSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-18-26(30(32)33)19(2)29(27-18)17-22-16-20(7-13-25(22)34-3)6-12-24(31)21-8-10-23(11-9-21)28-14-4-5-15-28/h4-16H,17H2,1-3H3/b12-6+.

What are the key properties of (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 456.50 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).