1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid

C11H9N3O4 — CID 43324439

IUPAC1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H9N3O4/c1-13-6-9(11(15)16)10(12-13)7-2-4-8(5-3-7)14(17)18/h2-6H,1H3,(H,15,16)
InChIKeyPYFSARQBYCNVFX-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.69
Rot. Bonds3

About 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid

1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 43324439) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID43324439
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C11H9N3O4/c1-13-6-9(11(15)16)10(12-13)7-2-4-8(5-3-7)14(17)18/h2-6H,1H3,(H,15,16)
InChIKeyPYFSARQBYCNVFX-UHFFFAOYSA-N
XLogP1.69
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.69
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-3-(4-nitrophenyl)pyrazole-4-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-3-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid (CID 43324439) is 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is PYFSARQBYCNVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-13-6-9(11(15)16)10(12-13)7-2-4-8(5-3-7)14(17)18/h2-6H,1H3,(H,15,16).
What are the key properties of 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid?
1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43324439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).