3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

C14H16N2O4 — CID 101207754

IUPAC3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OC)=NN1c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-20-14(18)12-9-11(13(17)19-2)15-16(12)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKeyQGMCHDUSRLARKI-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.36
Rot. Bonds4

About 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate (PubChem CID 101207754) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
PubChem CID101207754
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OC)=NN1c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-20-14(18)12-9-11(13(17)19-2)15-16(12)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3
InChIKeyQGMCHDUSRLARKI-UHFFFAOYSA-N
XLogP1.36
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate (CID 101207754) is 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate is CCOC(=O)C1CC(C(=O)OC)=NN1c1ccccc1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The InChIKey is QGMCHDUSRLARKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-20-14(18)12-9-11(13(17)19-2)15-16(12)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 101207754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).