3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide

C₁₅H₁₈FN₃O₂ — CID 111543227

About 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide

3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide (PubChem CID 111543227) has the molecular formula C₁₅H₁₈FN₃O₂ and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide
• PubChem CID: 111543227
• Molecular Formula: C₁₅H₁₈FN₃O₂
• Molecular Weight: 291.33 g/mol
• Exact Mass: 291.14
• IUPAC Name: 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide
• SMILES: CN(CC(C)(C)O)C(=O)c1ccc(-n2cccn2)c(F)c1
• InChI: InChI=1S/C15H18FN3O2/c1-15(2,21)10-18(3)14(20)11-5-6-13(12(16)9-11)19-8-4-7-17-19/h4-9,21H,10H2,1-3H3
• InChIKey: OCUANKKRKSJAEA-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.33
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide?

The IUPAC name of 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide (CID 111543227) is 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide.

What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide?

The canonical SMILES for 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide is CN(CC(C)(C)O)C(=O)c1ccc(-n2cccn2)c(F)c1.

What is the InChIKey of 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide?

The InChIKey is OCUANKKRKSJAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-15(2,21)10-18(3)14(20)11-5-6-13(12(16)9-11)19-8-4-7-17-19/h4-9,21H,10H2,1-3H3.

What are the key properties of 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide?

3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide has a molecular weight of 291.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 111543227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111543227 — identifiers, structure, computed properties (public domain)

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