1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

C₁₆H₂₈N₄O₂ — CID 71972715

About 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 71972715) has the molecular formula C₁₆H₂₈N₄O₂ and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
• PubChem CID: 71972715
• Molecular Formula: C₁₆H₂₈N₄O₂
• Molecular Weight: 308.43 g/mol
• Exact Mass: 308.22
• IUPAC Name: 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
• SMILES: CC1CCCC(C)C1NC(=O)NCC(C)(O)c1cnn(C)c1
• InChI: InChI=1S/C16H28N4O2/c1-11-6-5-7-12(2)14(11)19-15(21)17-10-16(3,22)13-8-18-20(4)9-13/h8-9,11-12,14,22H,5-7,10H2,1-4H3,(H2,17,19,21)
• InChIKey: NGRCOUBCPIKWGJ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.43
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?

The IUPAC name of 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 71972715) is 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

What is the SMILES notation for 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?

The canonical SMILES for 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is CC1CCCC(C)C1NC(=O)NCC(C)(O)c1cnn(C)c1.

What is the InChIKey of 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?

The InChIKey is NGRCOUBCPIKWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-11-6-5-7-12(2)14(11)19-15(21)17-10-16(3,22)13-8-18-20(4)9-13/h8-9,11-12,14,22H,5-7,10H2,1-4H3,(H2,17,19,21).

What are the key properties of 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?

1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 308.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylcyclohexyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 71972715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71972715 — identifiers, structure, computed properties (public domain)

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