1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea

C₂₆H₃₁Cl₂N₅O₄ — CID 74767530

About 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 74767530) has the molecular formula C₂₆H₃₁Cl₂N₅O₄ and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
• PubChem CID: 74767530
• Molecular Formula: C₂₆H₃₁Cl₂N₅O₄
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.18
• IUPAC Name: 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
• SMILES: COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CNCCO2)nn1-c1ccccc1
• InChI: InChI=1S/C26H31Cl2N5O4/c1-17-24(31-26(34)30-23-14-22(28)21(27)13-18(23)7-6-11-35-2)33(19-8-4-3-5-9-19)32-25(17)37-16-20-15-29-10-12-36-20/h3-5,8-9,13-14,20,29H,6-7,10-12,15-16H2,1-2H3,(H2,30,31,34)/t20-/m1/s1
• InChIKey: MIAPWZBKQNHRJZ-HXUWFJFHSA-N
• XLogP: 5.08
• TPSA: 98.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea (CID 74767530) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@H]2CNCCO2)nn1-c1ccccc1.

What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?

The InChIKey is MIAPWZBKQNHRJZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31Cl2N5O4/c1-17-24(31-26(34)30-23-14-22(28)21(27)13-18(23)7-6-11-35-2)33(19-8-4-3-5-9-19)32-25(17)37-16-20-15-29-10-12-36-20/h3-5,8-9,13-14,20,29H,6-7,10-12,15-16H2,1-2H3,(H2,30,31,34)/t20-/m1/s1.

What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea?

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 548.47 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[[(2R)-morpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 74767530 — identifiers, structure, computed properties (public domain)

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