(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one

C21H23BrN4O2 — CID 19569271

About (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19569271) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19569271
• Molecular Formula: C21H23BrN4O2
• Molecular Weight: 443.35 g/mol
• Exact Mass: 442.10
• IUPAC Name: (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: CCn1ncc(Br)c1C(=O)/C=C/c1ccc(OC)c(Cn2nc(C)cc2C)c1
• InChI: InChI=1S/C21H23BrN4O2/c1-5-25-21(18(22)12-23-25)19(27)8-6-16-7-9-20(28-4)17(11-16)13-26-15(3)10-14(2)24-26/h6-12H,5,13H2,1-4H3/b8-6+
• InChIKey: CHQQYDIQTNUKFY-SOFGYWHQSA-N
• XLogP: 4.43
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.35
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19569271) is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is CCn1ncc(Br)c1C(=O)/C=C/c1ccc(OC)c(Cn2nc(C)cc2C)c1.

What is the InChIKey of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The InChIKey is CHQQYDIQTNUKFY-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-5-25-21(18(22)12-23-25)19(27)8-6-16-7-9-20(28-4)17(11-16)13-26-15(3)10-14(2)24-26/h6-12H,5,13H2,1-4H3/b8-6+.

What are the key properties of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one?

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 443.35 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19569271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).