4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol

C₁₅H₁₇ClN₄O — CID 166594287

About 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol

4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol (PubChem CID 166594287) has the molecular formula C₁₅H₁₇ClN₄O and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol.

Molecular Properties

• Compound Name: 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol
• PubChem CID: 166594287
• Molecular Formula: C₁₅H₁₇ClN₄O
• Molecular Weight: 304.78 g/mol
• Exact Mass: 304.11
• IUPAC Name: 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol
• SMILES: Cc1cc(O)ccc1NC1CC(c2ccc(Cl)nc2)NN1
• InChI: InChI=1S/C15H17ClN4O/c1-9-6-11(21)3-4-12(9)18-15-7-13(19-20-15)10-2-5-14(16)17-8-10/h2-6,8,13,15,18-21H,7H2,1H3
• InChIKey: MSRZQOKUAPCVHU-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 69.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.78
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol?

The IUPAC name of 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol (CID 166594287) is 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol.

What is the SMILES notation for 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol?

The canonical SMILES for 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol is Cc1cc(O)ccc1NC1CC(c2ccc(Cl)nc2)NN1.

What is the InChIKey of 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol?

The InChIKey is MSRZQOKUAPCVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-9-6-11(21)3-4-12(9)18-15-7-13(19-20-15)10-2-5-14(16)17-8-10/h2-6,8,13,15,18-21H,7H2,1H3.

What are the key properties of 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol?

4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol has a molecular weight of 304.78 g/mol, XLogP of 2.73, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(6-chloro-3-pyridinyl)pyrazolidin-3-yl]amino]-3-methylphenol is sourced from PubChem (CID 166594287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166594287 — identifiers, structure, computed properties (public domain)

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