ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine

C51H50IN21O4 — CID 157375233

IUPACethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine
SMILESCC.COC(=O)c1ccc(CN(c2cnccn2)c2cccnn2)cc1.Ic1cnccn1.Nc1cccnn1.O=C(NO)c1ccc(CN(c2cnccn2)c2cccnn2)cc1.c1cnnc(Nc2cnccn2)c1
InChIInChI=1S/C17H15N5O2.C16H14N6O2.C8H7N5.C4H3IN2.C4H5N3.C2H6/c1-24-17(23)14-6-4-13(5-7-14)12-22(15-3-2-8-20-21-15)16-11-18-9-10-19-16;23-16(21-24)13-5-3-12(4-6-13)11-22(14-2-1-7-19-20-14)15-10-17-8-9-18-15;1-2-7(13-11-3-1)12-8-6-9-4-5-10-8;5-4-3-6-1-2-7-4;5-4-2-1-3-6-7-4;1-2/h2-11H,12H2,1H3;1-10,24H,11H2,(H,21,23);1-6H,(H,10,12,13);1-3H;1-3H,(H2,5,7);1-2H3
InChIKeyBKGCCDXAECRTSR-UHFFFAOYSA-N
MW1148.01 g/mol
LogP7.29
Rot. Bonds12

About ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine

ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine (PubChem CID 157375233) has the molecular formula C51H50IN21O4 and a molecular weight of 1148.01 g/mol. Its IUPAC name is ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine.

Molecular Properties

Compound Nameethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine
PubChem CID157375233
Molecular FormulaC51H50IN21O4
Molecular Weight1148.01 g/mol
Exact Mass1147.34
IUPAC Nameethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine
SMILESCC.COC(=O)c1ccc(CN(c2cnccn2)c2cccnn2)cc1.Ic1cnccn1.Nc1cccnn1.O=C(NO)c1ccc(CN(c2cnccn2)c2cccnn2)cc1.c1cnnc(Nc2cnccn2)c1
InChIInChI=1S/C17H15N5O2.C16H14N6O2.C8H7N5.C4H3IN2.C4H5N3.C2H6/c1-24-17(23)14-6-4-13(5-7-14)12-22(15-3-2-8-20-21-15)16-11-18-9-10-19-16;23-16(21-24)13-5-3-12(4-6-13)11-22(14-2-1-7-19-20-14)15-10-17-8-9-18-15;1-2-7(13-11-3-1)12-8-6-9-4-5-10-8;5-4-3-6-1-2-7-4;5-4-2-1-3-6-7-4;1-2/h2-11H,12H2,1H3;1-10,24H,11H2,(H,21,23);1-6H,(H,10,12,13);1-3H;1-3H,(H2,5,7);1-2H3
InChIKeyBKGCCDXAECRTSR-UHFFFAOYSA-N
XLogP7.29
TPSA326.40 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.01
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine?
The IUPAC name of ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine (CID 157375233) is ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine.
What is the SMILES notation for ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine?
The canonical SMILES for ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine is CC.COC(=O)c1ccc(CN(c2cnccn2)c2cccnn2)cc1.Ic1cnccn1.Nc1cccnn1.O=C(NO)c1ccc(CN(c2cnccn2)c2cccnn2)cc1.c1cnnc(Nc2cnccn2)c1.
What is the InChIKey of ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine?
The InChIKey is BKGCCDXAECRTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2.C16H14N6O2.C8H7N5.C4H3IN2.C4H5N3.C2H6/c1-24-17(23)14-6-4-13(5-7-14)12-22(15-3-2-8-20-21-15)16-11-18-9-10-19-16;23-16(21-24)13-5-3-12(4-6-13)11-22(14-2-1-7-19-20-14)15-10-17-8-9-18-15;1-2-7(13-11-3-1)12-8-6-9-4-5-10-8;5-4-3-6-1-2-7-4;5-4-2-1-3-6-7-4;1-2/h2-11H,12H2,1H3;1-10,24H,11H2,(H,21,23);1-6H,(H,10,12,13);1-3H;1-3H,(H2,5,7);1-2H3.
What are the key properties of ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine?
ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine has a molecular weight of 1148.01 g/mol, XLogP of 7.29, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hydroxy-4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzamide;2-iodopyrazine;methyl 4-[[pyrazin-2-yl(pyridazin-3-yl)amino]methyl]benzoate;N-pyrazin-2-ylpyridazin-3-amine;pyridazin-3-amine is sourced from PubChem (CID 157375233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).