5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide

C21H23N7O4 — CID 71456811

IUPAC5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N7O4/c1-14(2)22-20(29)16-13-15(7-8-18(16)28(31)32)25-9-11-26(12-10-25)21(30)27-19-6-4-3-5-17(19)23-24-27/h3-8,13-14H,9-12H2,1-2H3,(H,22,29)
InChIKeyZTEJGTHQORYOFA-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.27
Rot. Bonds4

About 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide

5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide (PubChem CID 71456811) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide
PubChem CID71456811
Molecular FormulaC21H23N7O4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N7O4/c1-14(2)22-20(29)16-13-15(7-8-18(16)28(31)32)25-9-11-26(12-10-25)21(30)27-19-6-4-3-5-17(19)23-24-27/h3-8,13-14H,9-12H2,1-2H3,(H,22,29)
InChIKeyZTEJGTHQORYOFA-UHFFFAOYSA-N
XLogP2.27
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
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'}

Analyze 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[4-(Benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 71449674
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N,N-dimethyl-2-nitrobenzamide
CID 71451483
[5-[4-(Benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-morpholin-4-ylmethanone
CID 71451484
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-phenylbenzamide
CID 71453312
4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 71455025
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide
CID 71456813
[5-[4-(Benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone
CID 71460498
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-N-cyclohexyl-2-nitrobenzamide
CID 71462208
10-[2-(Diethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
CID 438556
10-[3-(Dimethylamino)propylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
CID 438557
10-[2-(Dimethylamino)ethylamino]-5-nitro-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
CID 14742953
1-ethyl-N-[2-(piperidine-1-carbonyl)phenyl]benzotriazole-5-carboxamide
CID 18082448

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide (CID 71456811) is 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide?
The InChIKey is ZTEJGTHQORYOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-14(2)22-20(29)16-13-15(7-8-18(16)28(31)32)25-9-11-26(12-10-25)21(30)27-19-6-4-3-5-17(19)23-24-27/h3-8,13-14H,9-12H2,1-2H3,(H,22,29).
What are the key properties of 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide?
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide has a molecular weight of 437.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 71456811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).