(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone

C15H16N6O3 — CID 42023025

IUPAC(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3/c16-12-2-1-11(9-13(12)21(23)24)15(22)20-7-5-19(6-8-20)14-10-17-3-4-18-14/h1-4,9-10H,5-8,16H2
InChIKeyVCBAUIKCOLSLFN-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.93
Rot. Bonds3

About (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone

(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 42023025) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID42023025
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3/c16-12-2-1-11(9-13(12)21(23)24)15(22)20-7-5-19(6-8-20)14-10-17-3-4-18-14/h1-4,9-10H,5-8,16H2
InChIKeyVCBAUIKCOLSLFN-UHFFFAOYSA-N
XLogP0.93
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060
(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023731
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574291
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(4-amino-3-nitrophenyl)-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 95783932
(3,5-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023194
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 122132459
[4-[(R)-methylsulfinyl]phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 33113092
(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86938426

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 42023025) is (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is Nc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VCBAUIKCOLSLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c16-12-2-1-11(9-13(12)21(23)24)15(22)20-7-5-19(6-8-20)14-10-17-3-4-18-14/h1-4,9-10H,5-8,16H2.
What are the key properties of (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 328.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 42023025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).