3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole

C17H17N3O3 — CID 2827498

IUPAC3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
SMILESCCOC1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O3/c1-2-23-17-12-16(13-6-4-3-5-7-13)18-19(17)14-8-10-15(11-9-14)20(21)22/h3-11,17H,2,12H2,1H3
InChIKeyPIPVNMOXKPPQBP-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.57
Rot. Bonds5

About 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole

3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole (PubChem CID 2827498) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
PubChem CID2827498
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
SMILESCCOC1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O3/c1-2-23-17-12-16(13-6-4-3-5-7-13)18-19(17)14-8-10-15(11-9-14)20(21)22/h3-11,17H,2,12H2,1H3
InChIKeyPIPVNMOXKPPQBP-UHFFFAOYSA-N
XLogP3.57
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole (CID 2827498) is 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole is CCOC1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The InChIKey is PIPVNMOXKPPQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-23-17-12-16(13-6-4-3-5-7-13)18-19(17)14-8-10-15(11-9-14)20(21)22/h3-11,17H,2,12H2,1H3.
What are the key properties of 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole has a molecular weight of 311.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 2827498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).