2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

C23H22N6O4 — CID 78837565

IUPAC2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C23H22N6O4/c1-33-19-5-2-17(3-6-19)22(15-24)26-10-12-27(13-11-26)23(30)18-4-7-20(21(14-18)29(31)32)28-9-8-25-16-28/h2-9,14,16,22H,10-13H2,1H3
InChIKeyHPRBDCDIDGURIO-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 78837565) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID78837565
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C23H22N6O4/c1-33-19-5-2-17(3-6-19)22(15-24)26-10-12-27(13-11-26)23(30)18-4-7-20(21(14-18)29(31)32)28-9-8-25-16-28/h2-9,14,16,22H,10-13H2,1H3
InChIKeyHPRBDCDIDGURIO-UHFFFAOYSA-N
XLogP2.81
TPSA117.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.81
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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Related Compounds

(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
(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
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-(4-methoxyphenyl)-2-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]acetonitrile
CID 78864573
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 78837565) is 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is HPRBDCDIDGURIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-33-19-5-2-17(3-6-19)22(15-24)26-10-12-27(13-11-26)23(30)18-4-7-20(21(14-18)29(31)32)28-9-8-25-16-28/h2-9,14,16,22H,10-13H2,1H3.
What are the key properties of 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 446.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 78837565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).