1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C21H23N7O3 — CID 57331240

IUPAC1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H23N7O3/c29-21(15-18-3-5-19(6-4-18)27-16-22-23-24-27)26-13-11-25(12-14-26)10-9-17-1-7-20(8-2-17)28(30)31/h1-8,16H,9-15H2
InChIKeyVWVVYFJIUBMXBZ-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.50
Rot. Bonds7

About 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 57331240) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID57331240
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H23N7O3/c29-21(15-18-3-5-19(6-4-18)27-16-22-23-24-27)26-13-11-25(12-14-26)10-9-17-1-7-20(8-2-17)28(30)31/h1-8,16H,9-15H2
InChIKeyVWVVYFJIUBMXBZ-UHFFFAOYSA-N
XLogP1.50
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 57331240) is 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is VWVVYFJIUBMXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c29-21(15-18-3-5-19(6-4-18)27-16-22-23-24-27)26-13-11-25(12-14-26)10-9-17-1-7-20(8-2-17)28(30)31/h1-8,16H,9-15H2.
What are the key properties of 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 421.46 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 57331240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).