5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate

C16H18N2O6 — CID 3973379

IUPAC5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C16H18N2O6/c1-4-24-15(20)12-11(14(19)22-2)13(16(21)23-3)18(17-12)10-8-6-5-7-9-10/h5-9,11,13H,4H2,1-3H3
InChIKeyGNLPMWGFSXMCLK-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.76
Rot. Bonds5

About 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate

5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate (PubChem CID 3973379) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate
PubChem CID3973379
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C16H18N2O6/c1-4-24-15(20)12-11(14(19)22-2)13(16(21)23-3)18(17-12)10-8-6-5-7-9-10/h5-9,11,13H,4H2,1-3H3
InChIKeyGNLPMWGFSXMCLK-UHFFFAOYSA-N
XLogP0.76
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate 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 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate?
The IUPAC name of 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate (CID 3973379) is 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate?
The canonical SMILES for 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate?
The InChIKey is GNLPMWGFSXMCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-4-24-15(20)12-11(14(19)22-2)13(16(21)23-3)18(17-12)10-8-6-5-7-9-10/h5-9,11,13H,4H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate?
5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate has a molecular weight of 334.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O,4-O-dimethyl 2-phenyl-3,4-dihydropyrazole-3,4,5-tricarboxylate is sourced from PubChem (CID 3973379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).