4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol

C₁₃H₁₆FN₃O — CID 121004208

About 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol

4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol (PubChem CID 121004208) has the molecular formula C₁₃H₁₆FN₃O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol.

Molecular Properties

• Compound Name: 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol
• PubChem CID: 121004208
• Molecular Formula: C₁₃H₁₆FN₃O
• Molecular Weight: 249.29 g/mol
• Exact Mass: 249.13
• IUPAC Name: 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol
• SMILES: CC(C)(C)c1cc(N)n(-c2ccc(O)c(F)c2)n1
• InChI: InChI=1S/C13H16FN3O/c1-13(2,3)11-7-12(15)17(16-11)8-4-5-10(18)9(14)6-8/h4-7,18H,15H2,1-3H3
• InChIKey: WYVKCIUFGMELKP-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 64.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	249.29
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol?

The IUPAC name of 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol (CID 121004208) is 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol.

What is the SMILES notation for 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol?

The canonical SMILES for 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol is CC(C)(C)c1cc(N)n(-c2ccc(O)c(F)c2)n1.

What is the InChIKey of 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol?

The InChIKey is WYVKCIUFGMELKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-13(2,3)11-7-12(15)17(16-11)8-4-5-10(18)9(14)6-8/h4-7,18H,15H2,1-3H3.

What are the key properties of 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol?

4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol has a molecular weight of 249.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-amino-3-tert-butylpyrazol-1-yl)-2-fluorophenol is sourced from PubChem (CID 121004208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121004208 — identifiers, structure, computed properties (public domain)

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