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

C25H25N3O2 — CID 54853020

IUPAC2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1cc(-c2cccc(OCCCc3ccccc3)c2)n[nH]1
InChIInChI=1S/C25H25N3O2/c26-23-13-4-5-14-25(23)30-18-21-17-24(28-27-21)20-11-6-12-22(16-20)29-15-7-10-19-8-2-1-3-9-19/h1-6,8-9,11-14,16-17H,7,10,15,18,26H2,(H,27,28)
InChIKeyUREZBWOOZAHCFM-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.25
Rot. Bonds9

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

2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline (PubChem CID 54853020) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
PubChem CID54853020
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
SMILESNc1ccccc1OCc1cc(-c2cccc(OCCCc3ccccc3)c2)n[nH]1
InChIInChI=1S/C25H25N3O2/c26-23-13-4-5-14-25(23)30-18-21-17-24(28-27-21)20-11-6-12-22(16-20)29-15-7-10-19-8-2-1-3-9-19/h1-6,8-9,11-14,16-17H,7,10,15,18,26H2,(H,27,28)
InChIKeyUREZBWOOZAHCFM-UHFFFAOYSA-N
XLogP5.25
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.25
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

2-[[3-[3-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853248
2-[[3-[4-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852939
2-[[3-(4-phenylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852124
2-[[3-(4-methylphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852045
4-[3-[3-(2-phenylethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54853486
2-[[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852240
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852303
2-[[3-[4-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54853017
2-[3-[3-(2-phenoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54852372
N-methyl-1-[3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methanamine
CID 54847044
2-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methoxy]aniline
CID 54852202
5-(2-phenylethyl)-3-[3-[5-(2-phenylethyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529456

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The IUPAC name of 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline (CID 54853020) is 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline is Nc1ccccc1OCc1cc(-c2cccc(OCCCc3ccccc3)c2)n[nH]1.
What is the InChIKey of 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
The InChIKey is UREZBWOOZAHCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c26-23-13-4-5-14-25(23)30-18-21-17-24(28-27-21)20-11-6-12-22(16-20)29-15-7-10-19-8-2-1-3-9-19/h1-6,8-9,11-14,16-17H,7,10,15,18,26H2,(H,27,28).
What are the key properties of 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline?
2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline has a molecular weight of 399.49 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline is sourced from PubChem (CID 54853020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).