[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

C24H25N5O4 — CID 39404754

IUPAC[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C24H25N5O4/c1-17(2)18-3-5-19(6-4-18)23(30)26-11-13-27(14-12-26)24(31)20-7-8-21(22(15-20)29(32)33)28-10-9-25-16-28/h3-10,15-17H,11-14H2,1-2H3
InChIKeyLHUAUQNTBXDNLV-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.50
Rot. Bonds5

About [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 39404754) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID39404754
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C24H25N5O4/c1-17(2)18-3-5-19(6-4-18)23(30)26-11-13-27(14-12-26)24(31)20-7-8-21(22(15-20)29(32)33)28-10-9-25-16-28/h3-10,15-17H,11-14H2,1-2H3
InChIKeyLHUAUQNTBXDNLV-UHFFFAOYSA-N
XLogP3.50
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46451835
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78837565
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 36724266
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 90539530

Frequently Asked Questions

What is the IUPAC name of [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 39404754) is [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is LHUAUQNTBXDNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-17(2)18-3-5-19(6-4-18)23(30)26-11-13-27(14-12-26)24(31)20-7-8-21(22(15-20)29(32)33)28-10-9-25-16-28/h3-10,15-17H,11-14H2,1-2H3.
What are the key properties of [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 447.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 39404754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).