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

C18H16N4O3 — CID 142827444

IUPAC1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCN(c2cccc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C18H16N4O3/c23-18(10-9-15-5-2-1-3-6-15)21-13-11-20(12-14-21)16-7-4-8-17(19-16)22(24)25/h1-8H,11-14H2
InChIKeyFQHJKTQCQNJBPV-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.69
Rot. Bonds2

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

1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 142827444) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID142827444
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCN(c2cccc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C18H16N4O3/c23-18(10-9-15-5-2-1-3-6-15)21-13-11-20(12-14-21)16-7-4-8-17(19-16)22(24)25/h1-8H,11-14H2
InChIKeyFQHJKTQCQNJBPV-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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Related Compounds

1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11515675
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
1-(6-nitro-2-pyridinyl)piperazine;hydrochloride
CID 139269965
2-(4,4-difluoropiperidin-1-yl)-6-nitropyridine
CID 170943771
1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122144748
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 142827397
3-phenyl-1-[(2R)-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]prop-2-yn-1-one
CID 42430237
6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 122132156
6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 166237583
3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride
CID 24964744
1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 68532452

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (CID 142827444) is 1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCN(c2cccc([N+](=O)[O-])n2)CC1.
What is the InChIKey of 1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is FQHJKTQCQNJBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(10-9-15-5-2-1-3-6-15)21-13-11-20(12-14-21)16-7-4-8-17(19-16)22(24)25/h1-8H,11-14H2.
What are the key properties of 1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-(6-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-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 142827444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).