4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol

C₁₅H₁₆N₄O — CID 123573430

About 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol

4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol (PubChem CID 123573430) has the molecular formula C₁₅H₁₆N₄O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol.

Molecular Properties

• Compound Name: 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol
• PubChem CID: 123573430
• Molecular Formula: C₁₅H₁₆N₄O
• Molecular Weight: 268.32 g/mol
• Exact Mass: 268.13
• IUPAC Name: 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol
• SMILES: [C-]#[N+]c1c(N)c(C2CCCC2)nn1-c1ccc(O)cc1
• InChI: InChI=1S/C15H16N4O/c1-17-15-13(16)14(10-4-2-3-5-10)18-19(15)11-6-8-12(20)9-7-11/h6-10,20H,2-5,16H2
• InChIKey: MWDMKJRAEPGIHP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.32
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol?

The IUPAC name of 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol (CID 123573430) is 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol.

What is the SMILES notation for 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol?

The canonical SMILES for 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol is [C-]#[N+]c1c(N)c(C2CCCC2)nn1-c1ccc(O)cc1.

What is the InChIKey of 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol?

The InChIKey is MWDMKJRAEPGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-17-15-13(16)14(10-4-2-3-5-10)18-19(15)11-6-8-12(20)9-7-11/h6-10,20H,2-5,16H2.

What are the key properties of 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol?

4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol has a molecular weight of 268.32 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-3-cyclopentyl-5-isocyanopyrazol-1-yl)phenol is sourced from PubChem (CID 123573430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123573430 — identifiers, structure, computed properties (public domain)

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