2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline

C22H19N3O — CID 54852124

IUPAC2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C22H19N3O/c23-20-8-4-5-9-22(20)26-15-19-14-21(25-24-19)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15,23H2,(H,24,25)
InChIKeyXULARRGWUKJZMS-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.90
Rot. Bonds5

About 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline

2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline (PubChem CID 54852124) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
PubChem CID54852124
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C22H19N3O/c23-20-8-4-5-9-22(20)26-15-19-14-21(25-24-19)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15,23H2,(H,24,25)
InChIKeyXULARRGWUKJZMS-UHFFFAOYSA-N
XLogP4.90
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The IUPAC name of 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline (CID 54852124) is 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline is Nc1ccccc1OCc1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1.
What is the InChIKey of 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
The InChIKey is XULARRGWUKJZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c23-20-8-4-5-9-22(20)26-15-19-14-21(25-24-19)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15,23H2,(H,24,25).
What are the key properties of 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline?
2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline has a molecular weight of 341.41 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline is sourced from PubChem (CID 54852124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).