1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine

C25H33N5O2 — CID 163997494

IUPAC1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine
SMILESCCOCc1ccccc1N1CCN(CCCCOc2cccc(-c3ccn[nH]3)n2)CC1
InChIInChI=1S/C25H33N5O2/c1-2-31-20-21-8-3-4-10-24(21)30-17-15-29(16-18-30)14-5-6-19-32-25-11-7-9-22(27-25)23-12-13-26-28-23/h3-4,7-13H,2,5-6,14-20H2,1H3,(H,26,28)
InChIKeyUFZPZSXLOYVITO-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.99
Rot. Bonds11

About 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine

1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine (PubChem CID 163997494) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine.

Molecular Properties

Compound Name1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine
PubChem CID163997494
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine
SMILESCCOCc1ccccc1N1CCN(CCCCOc2cccc(-c3ccn[nH]3)n2)CC1
InChIInChI=1S/C25H33N5O2/c1-2-31-20-21-8-3-4-10-24(21)30-17-15-29(16-18-30)14-5-6-19-32-25-11-7-9-22(27-25)23-12-13-26-28-23/h3-4,7-13H,2,5-6,14-20H2,1H3,(H,26,28)
InChIKeyUFZPZSXLOYVITO-UHFFFAOYSA-N
XLogP3.99
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine?
The IUPAC name of 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine (CID 163997494) is 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine.
What is the SMILES notation for 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine?
The canonical SMILES for 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine is CCOCc1ccccc1N1CCN(CCCCOc2cccc(-c3ccn[nH]3)n2)CC1.
What is the InChIKey of 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine?
The InChIKey is UFZPZSXLOYVITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-2-31-20-21-8-3-4-10-24(21)30-17-15-29(16-18-30)14-5-6-19-32-25-11-7-9-22(27-25)23-12-13-26-28-23/h3-4,7-13H,2,5-6,14-20H2,1H3,(H,26,28).
What are the key properties of 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine?
1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine has a molecular weight of 435.57 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxymethyl)phenyl]-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine is sourced from PubChem (CID 163997494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).