3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate

C14H16N2O4 — CID 598739

IUPAC3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NNC(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-20-14(18)12-10(9-7-5-4-6-8-9)11(15-16-12)13(17)19-2/h4-8,10-11,15H,3H2,1-2H3
InChIKeyYKOLAZGGCVRPPZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.83
Rot. Bonds4

About 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (PubChem CID 598739) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
PubChem CID598739
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NNC(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C14H16N2O4/c1-3-20-14(18)12-10(9-7-5-4-6-8-9)11(15-16-12)13(17)19-2/h4-8,10-11,15H,3H2,1-2H3
InChIKeyYKOLAZGGCVRPPZ-UHFFFAOYSA-N
XLogP0.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 2884448
5-ethyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543919
diethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 275635
dimethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543916
3-ethoxycarbonyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylic acid
CID 272607
CID 272609
CID 272609
Ethyl 5-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 386876
5-tert-butyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 1278734
trans-5-Ethoxycarbonyl-4-phenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 11358919
cis-5-Ethoxycarbonyl-4-phenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 129784103
5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 3517993
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (CID 598739) is 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is CCOC(=O)C1=NNC(C(=O)OC)C1c1ccccc1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The InChIKey is YKOLAZGGCVRPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-20-14(18)12-10(9-7-5-4-6-8-9)11(15-16-12)13(17)19-2/h4-8,10-11,15H,3H2,1-2H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 598739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).