5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid

C36H38BBrN16O8 — CID 163979883

IUPAC5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid
SMILESCC.Cn1cc(-c2ccc(N)nc2)cn1.Cn1cc(-c2ccc([N+](=O)[O-])nc2)cn1.O=[N+]([O-])c1ccc(-c2cn[nH]c2)cn1.O=[N+]([O-])c1ccc(Br)cn1.OB(O)c1cn[nH]c1
InChIInChI=1S/C9H8N4O2.C9H10N4.C8H6N4O2.C5H3BrN2O2.C3H5BN2O2.C2H6/c1-12-6-8(5-11-12)7-2-3-9(10-4-7)13(14)15;1-13-6-8(5-12-13)7-2-3-9(10)11-4-7;13-12(14)8-2-1-6(3-9-8)7-4-10-11-5-7;6-4-1-2-5(7-3-4)8(9)10;7-4(8)3-1-5-6-2-3;1-2/h2-6H,1H3;2-6H,1H3,(H2,10,11);1-5H,(H,10,11);1-3H;1-2,7-8H,(H,5,6);1-2H3
InChIKeySXLNXSJKBPKLEI-UHFFFAOYSA-N
MW913.52 g/mol
LogP4.70
Rot. Bonds7

About 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid

5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid (PubChem CID 163979883) has the molecular formula C36H38BBrN16O8 and a molecular weight of 913.52 g/mol. Its IUPAC name is 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid.

Molecular Properties

Compound Name5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid
PubChem CID163979883
Molecular FormulaC36H38BBrN16O8
Molecular Weight913.52 g/mol
Exact Mass912.23
IUPAC Name5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid
SMILESCC.Cn1cc(-c2ccc(N)nc2)cn1.Cn1cc(-c2ccc([N+](=O)[O-])nc2)cn1.O=[N+]([O-])c1ccc(-c2cn[nH]c2)cn1.O=[N+]([O-])c1ccc(Br)cn1.OB(O)c1cn[nH]c1
InChIInChI=1S/C9H8N4O2.C9H10N4.C8H6N4O2.C5H3BrN2O2.C3H5BN2O2.C2H6/c1-12-6-8(5-11-12)7-2-3-9(10-4-7)13(14)15;1-13-6-8(5-12-13)7-2-3-9(10)11-4-7;13-12(14)8-2-1-6(3-9-8)7-4-10-11-5-7;6-4-1-2-5(7-3-4)8(9)10;7-4(8)3-1-5-6-2-3;1-2/h2-6H,1H3;2-6H,1H3,(H2,10,11);1-5H,(H,10,11);1-3H;1-2,7-8H,(H,5,6);1-2H3
InChIKeySXLNXSJKBPKLEI-UHFFFAOYSA-N
XLogP4.70
TPSA340.46 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.52
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid?
The IUPAC name of 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid (CID 163979883) is 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid.
What is the SMILES notation for 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid?
The canonical SMILES for 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid is CC.Cn1cc(-c2ccc(N)nc2)cn1.Cn1cc(-c2ccc([N+](=O)[O-])nc2)cn1.O=[N+]([O-])c1ccc(-c2cn[nH]c2)cn1.O=[N+]([O-])c1ccc(Br)cn1.OB(O)c1cn[nH]c1.
What is the InChIKey of 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid?
The InChIKey is SXLNXSJKBPKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2.C9H10N4.C8H6N4O2.C5H3BrN2O2.C3H5BN2O2.C2H6/c1-12-6-8(5-11-12)7-2-3-9(10-4-7)13(14)15;1-13-6-8(5-12-13)7-2-3-9(10)11-4-7;13-12(14)8-2-1-6(3-9-8)7-4-10-11-5-7;6-4-1-2-5(7-3-4)8(9)10;7-4(8)3-1-5-6-2-3;1-2/h2-6H,1H3;2-6H,1H3,(H2,10,11);1-5H,(H,10,11);1-3H;1-2,7-8H,(H,5,6);1-2H3.
What are the key properties of 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid?
5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid has a molecular weight of 913.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitropyridine;ethane;5-(1-methylpyrazol-4-yl)-2-nitropyridine;5-(1-methylpyrazol-4-yl)pyridin-2-amine;2-nitro-5-(1H-pyrazol-4-yl)pyridine;1H-pyrazol-4-ylboronic acid is sourced from PubChem (CID 163979883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).