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

C24H23N3O3 — CID 54852939

IUPAC2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1cc(-c2ccc(OCCOc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C24H23N3O3/c25-22-8-4-5-9-24(22)30-17-19-16-23(27-26-19)18-10-12-21(13-11-18)29-15-14-28-20-6-2-1-3-7-20/h1-13,16H,14-15,17,25H2,(H,26,27)
InChIKeyURQBEKWGMIQHEX-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.70
Rot. Bonds9

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

2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline (PubChem CID 54852939) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
PubChem CID54852939
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1cc(-c2ccc(OCCOc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C24H23N3O3/c25-22-8-4-5-9-24(22)30-17-19-16-23(27-26-19)18-10-12-21(13-11-18)29-15-14-28-20-6-2-1-3-7-20/h1-13,16H,14-15,17,25H2,(H,26,27)
InChIKeyURQBEKWGMIQHEX-UHFFFAOYSA-N
XLogP4.70
TPSA82.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852124
2-[[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852240
2-[[3-[4-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853017
2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852045
2-[[3-[3-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853248
2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853020
2-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline
CID 54852202
[3-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]methanamine
CID 54847277
3-[[3-[4-(3-methylbutoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54851930
4-[[3-[2-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852341
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232
2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54852372

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The IUPAC name of 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline (CID 54852939) is 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline is Nc1ccccc1OCc1cc(-c2ccc(OCCOc3ccccc3)cc2)n[nH]1.
What is the InChIKey of 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The InChIKey is URQBEKWGMIQHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c25-22-8-4-5-9-24(22)30-17-19-16-23(27-26-19)18-10-12-21(13-11-18)29-15-14-28-20-6-2-1-3-7-20/h1-13,16H,14-15,17,25H2,(H,26,27).
What are the key properties of 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline has a molecular weight of 401.47 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline is sourced from PubChem (CID 54852939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).