1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C18H18N8O3 — CID 133409312

IUPAC1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H18N8O3/c27-17(12-25-13-19-21-22-25)24-10-8-23(9-11-24)16-7-6-15(26(28)29)18(20-16)14-4-2-1-3-5-14/h1-7,13H,8-12H2
InChIKeyPRKKQYFIXIBTMD-UHFFFAOYSA-N
MW394.40 g/mol
LogP0.99
Rot. Bonds5

About 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 133409312) has the molecular formula C18H18N8O3 and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID133409312
Molecular FormulaC18H18N8O3
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Name1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H18N8O3/c27-17(12-25-13-19-21-22-25)24-10-8-23(9-11-24)16-7-6-15(26(28)29)18(20-16)14-4-2-1-3-5-14/h1-7,13H,8-12H2
InChIKeyPRKKQYFIXIBTMD-UHFFFAOYSA-N
XLogP0.99
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

N,N-dimethyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine-1-carboxamide
CID 133409262
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 133408202
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-N-phenylacetamide
CID 133408645
[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 133409452
(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
CID 133408833
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine
CID 133409043
3-(2-chlorophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78905113
4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
CID 133409700
4-phenyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119164517
1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine
CID 133493134

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 133409312) is 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccccc3)n2)CC1.
What is the InChIKey of 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is PRKKQYFIXIBTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O3/c27-17(12-25-13-19-21-22-25)24-10-8-23(9-11-24)16-7-6-15(26(28)29)18(20-16)14-4-2-1-3-5-14/h1-7,13H,8-12H2.
What are the key properties of 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 394.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 133409312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).