[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone

C20H21N7O4 — CID 30938426

IUPAC[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H21N7O4/c1-31-18-7-5-16(6-8-18)26-19(21-22-23-26)14-24-9-11-25(12-10-24)20(28)15-3-2-4-17(13-15)27(29)30/h2-8,13H,9-12,14H2,1H3
InChIKeyACWCFBKCYIFVKY-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.54
Rot. Bonds6

About [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 30938426) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID30938426
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H21N7O4/c1-31-18-7-5-16(6-8-18)26-19(21-22-23-26)14-24-9-11-25(12-10-24)20(28)15-3-2-4-17(13-15)27(29)30/h2-8,13H,9-12,14H2,1H3
InChIKeyACWCFBKCYIFVKY-UHFFFAOYSA-N
XLogP1.54
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 30938424
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938413
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 30938716
1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858410
[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 30937139
(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 37085029
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586
(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937070
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 30938426) is [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is COc1ccc(-n2nnnc2CN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is ACWCFBKCYIFVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-31-18-7-5-16(6-8-18)26-19(21-22-23-26)14-24-9-11-25(12-10-24)20(28)15-3-2-4-17(13-15)27(29)30/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 423.43 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 30938426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).