1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine

C23H26N8O — CID 155000795

IUPAC1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine
SMILES[N-]=[N+]=NON1CCN(CCc2ccc(/C=C/c3cc(/C=C/c4ccc[nH]4)[nH]n3)cc2)CC1
InChIInChI=1S/C23H26N8O/c24-28-29-32-31-16-14-30(15-17-31)13-11-20-5-3-19(4-6-20)7-8-22-18-23(27-26-22)10-9-21-2-1-12-25-21/h1-10,12,18,25H,11,13-17H2,(H,26,27)/b8-7+,10-9+
InChIKeyDOEMDKMUFRAMNM-XBLVEGMJSA-N
MW430.52 g/mol
LogP4.40
Rot. Bonds9

About 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine

1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine (PubChem CID 155000795) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine
PubChem CID155000795
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine
SMILES[N-]=[N+]=NON1CCN(CCc2ccc(/C=C/c3cc(/C=C/c4ccc[nH]4)[nH]n3)cc2)CC1
InChIInChI=1S/C23H26N8O/c24-28-29-32-31-16-14-30(15-17-31)13-11-20-5-3-19(4-6-20)7-8-22-18-23(27-26-22)10-9-21-2-1-12-25-21/h1-10,12,18,25H,11,13-17H2,(H,26,27)/b8-7+,10-9+
InChIKeyDOEMDKMUFRAMNM-XBLVEGMJSA-N
XLogP4.40
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine?
The IUPAC name of 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine (CID 155000795) is 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine.
What is the SMILES notation for 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine?
The canonical SMILES for 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine is [N-]=[N+]=NON1CCN(CCc2ccc(/C=C/c3cc(/C=C/c4ccc[nH]4)[nH]n3)cc2)CC1.
What is the InChIKey of 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine?
The InChIKey is DOEMDKMUFRAMNM-XBLVEGMJSA-N. The full InChI is InChI=1S/C23H26N8O/c24-28-29-32-31-16-14-30(15-17-31)13-11-20-5-3-19(4-6-20)7-8-22-18-23(27-26-22)10-9-21-2-1-12-25-21/h1-10,12,18,25H,11,13-17H2,(H,26,27)/b8-7+,10-9+.
What are the key properties of 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine?
1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine has a molecular weight of 430.52 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azidooxy-4-[2-[4-[(E)-2-[5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenyl]ethyl]piperazine is sourced from PubChem (CID 155000795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).