1-methyl-4-nitropyrazole-5-carboxylic acid

C5H5N3O4 — CID 592623

IUPAC1-methyl-4-nitropyrazole-5-carboxylic acid
SMILESCn1ncc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C5H5N3O4/c1-7-4(5(9)10)3(2-6-7)8(11)12/h2H,1H3,(H,9,10)
InChIKeyANGMMUPJSXUXGY-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.03
Rot. Bonds2

About 1-methyl-4-nitropyrazole-5-carboxylic acid

1-methyl-4-nitropyrazole-5-carboxylic acid (PubChem CID 592623) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 1-methyl-4-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-nitropyrazole-5-carboxylic acid
PubChem CID592623
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name1-methyl-4-nitropyrazole-5-carboxylic acid
SMILESCn1ncc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C5H5N3O4/c1-7-4(5(9)10)3(2-6-7)8(11)12/h2H,1H3,(H,9,10)
InChIKeyANGMMUPJSXUXGY-UHFFFAOYSA-N
XLogP0.03
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-4-nitropyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-nitropyrazole-5-carboxylic acid (CID 592623) is 1-methyl-4-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-nitropyrazole-5-carboxylic acid is Cn1ncc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 1-methyl-4-nitropyrazole-5-carboxylic acid?
The InChIKey is ANGMMUPJSXUXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-7-4(5(9)10)3(2-6-7)8(11)12/h2H,1H3,(H,9,10).
What are the key properties of 1-methyl-4-nitropyrazole-5-carboxylic acid?
1-methyl-4-nitropyrazole-5-carboxylic acid has a molecular weight of 171.11 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 592623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).