3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde

C₂₆H₂₁N₅O₃ — CID 139593977

About 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde

3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde (PubChem CID 139593977) has the molecular formula C₂₆H₂₁N₅O₃ and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde
• PubChem CID: 139593977
• Molecular Formula: C₂₆H₂₁N₅O₃
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.16
• IUPAC Name: 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde
• SMILES: O=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2cnnn2Cc2ccccc2)cc1O
• InChI: InChI=1S/C26H21N5O3/c32-17-20-16-30(21-9-5-2-6-10-21)28-26(20)24-12-11-23(13-25(24)33)34-18-22-14-27-29-31(22)15-19-7-3-1-4-8-19/h1-14,16-17,33H,15,18H2
• InChIKey: LXDUHEDRTXCPFX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde?

The IUPAC name of 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde (CID 139593977) is 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde.

What is the SMILES notation for 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde?

The canonical SMILES for 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2cnnn2Cc2ccccc2)cc1O.

What is the InChIKey of 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde?

The InChIKey is LXDUHEDRTXCPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c32-17-20-16-30(21-9-5-2-6-10-21)28-26(20)24-12-11-23(13-25(24)33)34-18-22-14-27-29-31(22)15-19-7-3-1-4-8-19/h1-14,16-17,33H,15,18H2.

What are the key properties of 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde?

3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 451.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-benzyltriazol-4-yl)methoxy]-2-hydroxyphenyl]-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 139593977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139593977 — identifiers, structure, computed properties (public domain)

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