3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde

C17H13N3O4 — CID 876500

IUPAC3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4/c1-24-16-8-7-12(9-15(16)20(22)23)17-13(11-21)10-19(18-17)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyOGUHQZFVUHJVJJ-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.27
Rot. Bonds5

About 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde

3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 876500) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID876500
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4/c1-24-16-8-7-12(9-15(16)20(22)23)17-13(11-21)10-19(18-17)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyOGUHQZFVUHJVJJ-UHFFFAOYSA-N
XLogP3.27
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde 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 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde (CID 876500) is 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde is COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is OGUHQZFVUHJVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-24-16-8-7-12(9-15(16)20(22)23)17-13(11-21)10-19(18-17)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde?
3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 323.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 876500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).