4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

C21H23N7O4 — CID 71455025

IUPAC4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N7O4/c1-14(2)22-20(29)15-7-8-18(19(13-15)28(31)32)25-9-11-26(12-10-25)21(30)27-17-6-4-3-5-16(17)23-24-27/h3-8,13-14H,9-12H2,1-2H3,(H,22,29)
InChIKeyCNDXLYXHWHHBSP-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.27
Rot. Bonds4

About 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide

4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 71455025) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID71455025
Molecular FormulaC21H23N7O4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N7O4/c1-14(2)22-20(29)15-7-8-18(19(13-15)28(31)32)25-9-11-26(12-10-25)21(30)27-17-6-4-3-5-16(17)23-24-27/h3-8,13-14H,9-12H2,1-2H3,(H,22,29)
InChIKeyCNDXLYXHWHHBSP-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'}

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Related Compounds

N-cyclohexyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 900740
[4-(5-Fluorobenzotriazol-1-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 1469824
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(4-nitrobenzamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10228329
N-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 44389988
[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-nitro-N-phenylbenzamide
CID 71453312
5-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitro-N-propan-2-ylbenzamide
CID 71456811
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 71456812
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide
CID 71456813
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 71458675
[5-[4-(Benzotriazole-1-carbonyl)piperazin-1-yl]-2-nitrophenyl]-piperidin-1-ylmethanone
CID 71460498

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide (CID 71455025) is 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is CNDXLYXHWHHBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-14(2)22-20(29)15-7-8-18(19(13-15)28(31)32)25-9-11-26(12-10-25)21(30)27-17-6-4-3-5-16(17)23-24-27/h3-8,13-14H,9-12H2,1-2H3,(H,22,29).
What are the key properties of 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide?
4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-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 4-[4-(benzotriazole-1-carbonyl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 71455025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).