diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate

C17H20N2O4 — CID 12581035

IUPACdiethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)n1cccn1
InChIInChI=1S/C17H20N2O4/c1-3-22-16(20)14(17(21)23-4-2)15(19-12-8-11-18-19)13-9-6-5-7-10-13/h5-12,14-15H,3-4H2,1-2H3
InChIKeyYYJCCHRNJLVGJD-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.21
Rot. Bonds7

About diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate

diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate (PubChem CID 12581035) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate
PubChem CID12581035
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namediethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)n1cccn1
InChIInChI=1S/C17H20N2O4/c1-3-22-16(20)14(17(21)23-4-2)15(19-12-8-11-18-19)13-9-6-5-7-10-13/h5-12,14-15H,3-4H2,1-2H3
InChIKeyYYJCCHRNJLVGJD-UHFFFAOYSA-N
XLogP2.21
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propyl 2-phenyl-2-pyrazol-1-ylacetate
CID 75417530
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl 2-(methylamino)-3-pyrazol-1-ylbutanoate
CID 165475420
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
CID 106676925
ethyl 2-iodooxy-2-phenylacetate
CID 70900074
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate (CID 12581035) is diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)n1cccn1.
What is the InChIKey of diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate?
The InChIKey is YYJCCHRNJLVGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-22-16(20)14(17(21)23-4-2)15(19-12-8-11-18-19)13-9-6-5-7-10-13/h5-12,14-15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate?
diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate has a molecular weight of 316.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[phenyl(pyrazol-1-yl)methyl]propanedioate is sourced from PubChem (CID 12581035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).