2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline

C23H21N3O2 — CID 54852372

IUPAC2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
SMILESNc1ccccc1-c1cc(-c2cccc(OCCOc3ccccc3)c2)n[nH]1
InChIInChI=1S/C23H21N3O2/c24-21-12-5-4-11-20(21)23-16-22(25-26-23)17-7-6-10-19(15-17)28-14-13-27-18-8-2-1-3-9-18/h1-12,15-16H,13-14,24H2,(H,25,26)
InChIKeyHOSZEIWCLVKNJB-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.78
Rot. Bonds7

About 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline

2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline (PubChem CID 54852372) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
PubChem CID54852372
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
SMILESNc1ccccc1-c1cc(-c2cccc(OCCOc3ccccc3)c2)n[nH]1
InChIInChI=1S/C23H21N3O2/c24-21-12-5-4-11-20(21)23-16-22(25-26-23)17-7-6-10-19(15-17)28-14-13-27-18-8-2-1-3-9-18/h1-12,15-16H,13-14,24H2,(H,25,26)
InChIKeyHOSZEIWCLVKNJB-UHFFFAOYSA-N
XLogP4.78
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54853486
2-[[3-[3-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853248
2-[3-(4-methylphenyl)-1H-pyrazol-5-yl]aniline
CID 10682079
2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853020
2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852939
2-(3-ethoxyphenyl)aniline
CID 57482711
4-[3-(4-phenoxybutoxy)phenyl]-1,3-thiazol-2-amine
CID 28857485
3-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]aniline
CID 54852298
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
5-(2-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 59363988
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852303
2-[3-[3-(2-aminophenyl)phenoxy]phenyl]aniline
CID 66972301

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline?
The IUPAC name of 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline (CID 54852372) is 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline.
What is the SMILES notation for 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline?
The canonical SMILES for 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline is Nc1ccccc1-c1cc(-c2cccc(OCCOc3ccccc3)c2)n[nH]1.
What is the InChIKey of 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline?
The InChIKey is HOSZEIWCLVKNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c24-21-12-5-4-11-20(21)23-16-22(25-26-23)17-7-6-10-19(15-17)28-14-13-27-18-8-2-1-3-9-18/h1-12,15-16H,13-14,24H2,(H,25,26).
What are the key properties of 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline?
2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline has a molecular weight of 371.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline is sourced from PubChem (CID 54852372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).