2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C₂₀H₂₀ClN₃O₄ — CID 90205692

About 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 90205692) has the molecular formula C₂₀H₂₀ClN₃O₄ and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
• PubChem CID: 90205692
• Molecular Formula: C₂₀H₂₀ClN₃O₄
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.11
• IUPAC Name: 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
• SMILES: CCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
• InChI: InChI=1S/C20H20ClN3O4/c1-2-3-10-27-17-12-16(21)5-4-15(17)13-28-19-7-9-23-24(19)18-11-14(20(25)26)6-8-22-18/h4-9,11-12H,2-3,10,13H2,1H3,(H,25,26)
• InChIKey: JQPYWFPJAZZKAV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.85
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 90205692) is 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is CCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.

What is the InChIKey of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?

The InChIKey is JQPYWFPJAZZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-2-3-10-27-17-12-16(21)5-4-15(17)13-28-19-7-9-23-24(19)18-11-14(20(25)26)6-8-22-18/h4-9,11-12H,2-3,10,13H2,1H3,(H,25,26).

What are the key properties of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?

2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 401.85 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90205692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90205692 — identifiers, structure, computed properties (public domain)

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