1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one

C18H16N4O3 — CID 10382361

IUPAC1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16N4O3/c23-17(9-8-15-5-2-1-3-6-15)20-11-13-21(14-12-20)18-16(22(24)25)7-4-10-19-18/h1-7,10H,11-14H2
InChIKeyGBLQNGDWYYUAAX-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.69
Rot. Bonds2

About 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one

1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 10382361) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID10382361
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16N4O3/c23-17(9-8-15-5-2-1-3-6-15)20-11-13-21(14-12-20)18-16(22(24)25)7-4-10-19-18/h1-7,10H,11-14H2
InChIKeyGBLQNGDWYYUAAX-UHFFFAOYSA-N
XLogP1.69
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (CID 10382361) is 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is GBLQNGDWYYUAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-17(9-8-15-5-2-1-3-6-15)20-11-13-21(14-12-20)18-16(22(24)25)7-4-10-19-18/h1-7,10H,11-14H2.
What are the key properties of 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 336.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 10382361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).