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

C21H20N6O3 — CID 42023731

IUPAC(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C21H20N6O3/c28-21(26-12-10-25(11-13-26)20-15-22-8-9-23-20)16-6-7-18(19(14-16)27(29)30)24-17-4-2-1-3-5-17/h1-9,14-15,24H,10-13H2
InChIKeyYRMWACOCQKQPJR-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.09
Rot. Bonds5

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

(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 42023731) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID42023731
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C21H20N6O3/c28-21(26-12-10-25(11-13-26)20-15-22-8-9-23-20)16-6-7-18(19(14-16)27(29)30)24-17-4-2-1-3-5-17/h1-9,14-15,24H,10-13H2
InChIKeyYRMWACOCQKQPJR-UHFFFAOYSA-N
XLogP3.09
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023025
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
4-anilino-3-nitrobenzoic acid
CID 3824366
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 46664005
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991

Frequently Asked Questions

What is the IUPAC name of (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 42023731) is (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCN(c2cnccn2)CC1.
What is the InChIKey of (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is YRMWACOCQKQPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-21(26-12-10-25(11-13-26)20-15-22-8-9-23-20)16-6-7-18(19(14-16)27(29)30)24-17-4-2-1-3-5-17/h1-9,14-15,24H,10-13H2.
What are the key properties of (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 404.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 42023731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).