1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea

C26H30BrFN6O3 — CID 91199615

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 91199615) has the molecular formula C26H30BrFN6O3 and a molecular weight of 573.47 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea
• PubChem CID: 91199615
• Molecular Formula: C26H30BrFN6O3
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.15
• IUPAC Name: 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea
• SMILES: Cn1ncc(Br)c1-c1cc(NC(=O)NCc2cccc(F)c2)ccc1OCCN1CCN(CC=O)CC1
• InChI: InChI=1S/C26H30BrFN6O3/c1-32-25(23(27)18-30-32)22-16-21(31-26(36)29-17-19-3-2-4-20(28)15-19)5-6-24(22)37-14-12-34-9-7-33(8-10-34)11-13-35/h2-6,13,15-16,18H,7-12,14,17H2,1H3,(H2,29,31,36)
• InChIKey: VKLXIOJBTGSBJV-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea?

The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea (CID 91199615) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea is Cn1ncc(Br)c1-c1cc(NC(=O)NCc2cccc(F)c2)ccc1OCCN1CCN(CC=O)CC1.

What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea?

The InChIKey is VKLXIOJBTGSBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrFN6O3/c1-32-25(23(27)18-30-32)22-16-21(31-26(36)29-17-19-3-2-4-20(28)15-19)5-6-24(22)37-14-12-34-9-7-33(8-10-34)11-13-35/h2-6,13,15-16,18H,7-12,14,17H2,1H3,(H2,29,31,36).

What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea?

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 573.47 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 91199615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).