1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea

C26H22BrN5O2 — CID 162396028

About 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea

1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea (PubChem CID 162396028) has the molecular formula C26H22BrN5O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
• PubChem CID: 162396028
• Molecular Formula: C26H22BrN5O2
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.10
• IUPAC Name: 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NNC(=O)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H22BrN5O2/c1-18-7-9-19(10-8-18)25-20(17-32(31-25)23-5-3-2-4-6-23)11-16-24(33)29-30-26(34)28-22-14-12-21(27)13-15-22/h2-17H,1H3,(H,29,33)(H2,28,30,34)/b16-11+
• InChIKey: HOKWJFGPHCVUDX-LFIBNONCSA-N
• XLogP: 5.48
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea?

The IUPAC name of 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea (CID 162396028) is 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea.

What is the SMILES notation for 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea?

The canonical SMILES for 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NNC(=O)Nc2ccc(Br)cc2)cc1.

What is the InChIKey of 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea?

The InChIKey is HOKWJFGPHCVUDX-LFIBNONCSA-N. The full InChI is InChI=1S/C26H22BrN5O2/c1-18-7-9-19(10-8-18)25-20(17-32(31-25)23-5-3-2-4-6-23)11-16-24(33)29-30-26(34)28-22-14-12-21(27)13-15-22/h2-17H,1H3,(H,29,33)(H2,28,30,34)/b16-11+.

What are the key properties of 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea?

1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea has a molecular weight of 516.40 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea is sourced from PubChem (CID 162396028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).