2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline

C26H19N5O2 — CID 6223912

IUPAC2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline
SMILESO=[N+]([O-])c1cccc2nc(/C=C/c3nn(Cc4ccccc4)cc3-c3cccnc3)ccc12
InChIInChI=1S/C26H19N5O2/c32-31(33)26-10-4-9-24-22(26)13-11-21(28-24)12-14-25-23(20-8-5-15-27-16-20)18-30(29-25)17-19-6-2-1-3-7-19/h1-16,18H,17H2/b14-12+
InChIKeyOQJHMWXPQUOHMR-WYMLVPIESA-N
MW433.47 g/mol
LogP5.62
Rot. Bonds6

About 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline

2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline (PubChem CID 6223912) has the molecular formula C26H19N5O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline.

Molecular Properties

Compound Name2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline
PubChem CID6223912
Molecular FormulaC26H19N5O2
Molecular Weight433.47 g/mol
Exact Mass433.15
IUPAC Name2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline
SMILESO=[N+]([O-])c1cccc2nc(/C=C/c3nn(Cc4ccccc4)cc3-c3cccnc3)ccc12
InChIInChI=1S/C26H19N5O2/c32-31(33)26-10-4-9-24-22(26)13-11-21(28-24)12-14-25-23(20-8-5-15-27-16-20)18-30(29-25)17-19-6-2-1-3-7-19/h1-16,18H,17H2/b14-12+
InChIKeyOQJHMWXPQUOHMR-WYMLVPIESA-N
XLogP5.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline?
The IUPAC name of 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline (CID 6223912) is 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline.
What is the SMILES notation for 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline?
The canonical SMILES for 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline is O=[N+]([O-])c1cccc2nc(/C=C/c3nn(Cc4ccccc4)cc3-c3cccnc3)ccc12.
What is the InChIKey of 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline?
The InChIKey is OQJHMWXPQUOHMR-WYMLVPIESA-N. The full InChI is InChI=1S/C26H19N5O2/c32-31(33)26-10-4-9-24-22(26)13-11-21(28-24)12-14-25-23(20-8-5-15-27-16-20)18-30(29-25)17-19-6-2-1-3-7-19/h1-16,18H,17H2/b14-12+.
What are the key properties of 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline?
2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline has a molecular weight of 433.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-benzyl-4-pyridin-3-ylpyrazol-3-yl)ethenyl]-5-nitroquinoline is sourced from PubChem (CID 6223912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).