lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate

C11H7LiN4O6 — CID 59235617

IUPAClithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate
SMILESNc1c([N+](=O)[O-])cnn1-c1cc(C(=O)[O-])cc(C(=O)O)c1.[Li+]
InChIInChI=1S/C11H8N4O6.Li/c12-9-8(15(20)21)4-13-14(9)7-2-5(10(16)17)1-6(3-7)11(18)19;/h1-4H,12H2,(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyWEZVYHFRIKMZLZ-UHFFFAOYSA-M
MW298.14 g/mol
LogP-3.57
Rot. Bonds4

About lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate

lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate (PubChem CID 59235617) has the molecular formula C11H7LiN4O6 and a molecular weight of 298.14 g/mol. Its IUPAC name is lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate.

Molecular Properties

Compound Namelithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate
PubChem CID59235617
Molecular FormulaC11H7LiN4O6
Molecular Weight298.14 g/mol
Exact Mass298.05
IUPAC Namelithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate
SMILESNc1c([N+](=O)[O-])cnn1-c1cc(C(=O)[O-])cc(C(=O)O)c1.[Li+]
InChIInChI=1S/C11H8N4O6.Li/c12-9-8(15(20)21)4-13-14(9)7-2-5(10(16)17)1-6(3-7)11(18)19;/h1-4H,12H2,(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyWEZVYHFRIKMZLZ-UHFFFAOYSA-M
XLogP-3.57
TPSA164.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate?
The IUPAC name of lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate (CID 59235617) is lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate.
What is the SMILES notation for lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate?
The canonical SMILES for lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate is Nc1c([N+](=O)[O-])cnn1-c1cc(C(=O)[O-])cc(C(=O)O)c1.[Li+].
What is the InChIKey of lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate?
The InChIKey is WEZVYHFRIKMZLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N4O6.Li/c12-9-8(15(20)21)4-13-14(9)7-2-5(10(16)17)1-6(3-7)11(18)19;/h1-4H,12H2,(H,16,17)(H,18,19);/q;+1/p-1.
What are the key properties of lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate?
lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate has a molecular weight of 298.14 g/mol, XLogP of -3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate is sourced from PubChem (CID 59235617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).