(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

C20H16BrN3O4 — CID 19550914

About (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 19550914) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19550914
• Molecular Formula: C20H16BrN3O4
• Molecular Weight: 442.27 g/mol
• Exact Mass: 441.03
• IUPAC Name: (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1Cn1cc([N+](=O)[O-])cn1
• InChI: InChI=1S/C20H16BrN3O4/c1-28-20-8-6-14(5-7-19(25)15-3-2-4-17(21)10-15)9-16(20)12-23-13-18(11-22-23)24(26)27/h2-11,13H,12H2,1H3/b7-5+
• InChIKey: YKZOCKLVKJRQFM-FNORWQNLSA-N
• XLogP: 4.51
• TPSA: 87.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.27
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
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 (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one (CID 19550914) is (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1Cn1cc([N+](=O)[O-])cn1.

What is the InChIKey of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?

The InChIKey is YKZOCKLVKJRQFM-FNORWQNLSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c1-28-20-8-6-14(5-7-19(25)15-3-2-4-17(21)10-15)9-16(20)12-23-13-18(11-22-23)24(26)27/h2-11,13H,12H2,1H3/b7-5+.

What are the key properties of (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one?

(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 442.27 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19550914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).