dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate

C16H16N2O7 — CID 705247

IUPACdimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1nn(-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1O
InChIInChI=1S/C16H16N2O7/c1-4-25-16(22)13-12(19)8-18(17-13)11-6-9(14(20)23-2)5-10(7-11)15(21)24-3/h5-8,19H,4H2,1-3H3
InChIKeyAAODKEYBNZGFOI-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.33
Rot. Bonds5

About dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate

dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate (PubChem CID 705247) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate
PubChem CID705247
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Namedimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1nn(-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1O
InChIInChI=1S/C16H16N2O7/c1-4-25-16(22)13-12(19)8-18(17-13)11-6-9(14(20)23-2)5-10(7-11)15(21)24-3/h5-8,19H,4H2,1-3H3
InChIKeyAAODKEYBNZGFOI-UHFFFAOYSA-N
XLogP1.33
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate (CID 705247) is dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate is CCOC(=O)c1nn(-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1O.
What is the InChIKey of dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate?
The InChIKey is AAODKEYBNZGFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-4-25-16(22)13-12(19)8-18(17-13)11-6-9(14(20)23-2)5-10(7-11)15(21)24-3/h5-8,19H,4H2,1-3H3.
What are the key properties of dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate?
dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate has a molecular weight of 348.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-ethoxycarbonyl-4-hydroxypyrazol-1-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 705247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).