1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

C26H33ClN5O3+ — CID 69387795

About 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 69387795) has the molecular formula C26H33ClN5O3+ and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
• PubChem CID: 69387795
• Molecular Formula: C26H33ClN5O3+
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.23
• IUPAC Name: 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
• SMILES: CC[N+]1(C(C)COc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CCOCC1
• InChI: InChI=1S/C26H32ClN5O3/c1-4-32(13-15-34-16-14-32)19(2)18-35-25-10-9-22(17-23(25)24-11-12-28-31(24)3)30-26(33)29-21-7-5-20(27)6-8-21/h5-12,17,19H,4,13-16,18H2,1-3H3,(H-,29,30,33)/p+1
• InChIKey: RKMUMABXNOUZES-UHFFFAOYSA-O
• XLogP: 5.02
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 69387795) is 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is CC[N+]1(C(C)COc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CCOCC1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

The InChIKey is RKMUMABXNOUZES-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32ClN5O3/c1-4-32(13-15-34-16-14-32)19(2)18-35-25-10-9-22(17-23(25)24-11-12-28-31(24)3)30-26(33)29-21-7-5-20(27)6-8-21/h5-12,17,19H,4,13-16,18H2,1-3H3,(H-,29,30,33)/p+1.

What are the key properties of 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?

1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 499.04 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 69387795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).