1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one

C20H18N4O3 — CID 122183732

IUPAC1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESC=Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H18N4O3/c1-2-17-9-10-18(24(26)27)20(21-17)23-14-12-22(13-15-23)19(25)11-8-16-6-4-3-5-7-16/h2-7,9-10H,1,12-15H2
InChIKeyVXFCYUAFWNPAHK-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.33
Rot. Bonds3

About 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one

1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 122183732) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID122183732
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESC=Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H18N4O3/c1-2-17-9-10-18(24(26)27)20(21-17)23-14-12-22(13-15-23)19(25)11-8-16-6-4-3-5-7-16/h2-7,9-10H,1,12-15H2
InChIKeyVXFCYUAFWNPAHK-UHFFFAOYSA-N
XLogP2.33
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.33
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-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (CID 122183732) is 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is C=Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is VXFCYUAFWNPAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-2-17-9-10-18(24(26)27)20(21-17)23-14-12-22(13-15-23)19(25)11-8-16-6-4-3-5-7-16/h2-7,9-10H,1,12-15H2.
What are the key properties of 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 362.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 122183732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).