[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone

C25H21N3O3 — CID 69036270

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
SMILESO=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H21N3O3/c29-25(22-8-4-7-21(19-22)10-9-20-5-2-1-3-6-20)27-17-15-26(16-18-27)23-11-13-24(14-12-23)28(30)31/h1-8,11-14,19H,15-18H2
InChIKeySLOQDJBIBMYCIG-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.96
Rot. Bonds3

About [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone

[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone (PubChem CID 69036270) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
PubChem CID69036270
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
SMILESO=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H21N3O3/c29-25(22-8-4-7-21(19-22)10-9-20-5-2-1-3-6-20)27-17-15-26(16-18-27)23-11-13-24(14-12-23)28(30)31/h1-8,11-14,19H,15-18H2
InChIKeySLOQDJBIBMYCIG-UHFFFAOYSA-N
XLogP3.96
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30846907
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537
[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69035982
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone (CID 69036270) is [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone is O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone?
The InChIKey is SLOQDJBIBMYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-25(22-8-4-7-21(19-22)10-9-20-5-2-1-3-6-20)27-17-15-26(16-18-27)23-11-13-24(14-12-23)28(30)31/h1-8,11-14,19H,15-18H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone has a molecular weight of 411.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 69036270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).