2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C17H13N5O8 — CID 169407119

About 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407119) has the molecular formula C17H13N5O8 and a molecular weight of 415.32 g/mol. Its IUPAC name is 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169407119
• Molecular Formula: C17H13N5O8
• Molecular Weight: 415.32 g/mol
• Exact Mass: 415.08
• IUPAC Name: 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: Nc1[nH]c(=O)c(C(=O)O)c(-c2cccc(OCn3ccc([N+](=O)[O-])n3)c2)c1C(=O)O
• InChI: InChI=1S/C17H13N5O8/c18-14-12(16(24)25)11(13(17(26)27)15(23)19-14)8-2-1-3-9(6-8)30-7-21-5-4-10(20-21)22(28)29/h1-6H,7H2,(H,24,25)(H,26,27)(H3,18,19,23)
• InChIKey: VPZQIXGVJWBXKN-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 203.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.32
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407119) is 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cccc(OCn3ccc([N+](=O)[O-])n3)c2)c1C(=O)O.

What is the InChIKey of 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The InChIKey is VPZQIXGVJWBXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O8/c18-14-12(16(24)25)11(13(17(26)27)15(23)19-14)8-2-1-3-9(6-8)30-7-21-5-4-10(20-21)22(28)29/h1-6H,7H2,(H,24,25)(H,26,27)(H3,18,19,23).

What are the key properties of 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 415.32 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).