5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid

C13H14N2O4 — CID 50988002

IUPAC5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C13H14N2O4/c1-2-19-13(18)10-8-11(12(16)17)15(14-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,16,17)
InChIKeyHXBYYNZWNKGFBI-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.27
Rot. Bonds4

About 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid

5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 50988002) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID50988002
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C13H14N2O4/c1-2-19-13(18)10-8-11(12(16)17)15(14-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,16,17)
InChIKeyHXBYYNZWNKGFBI-UHFFFAOYSA-N
XLogP1.27
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid (CID 50988002) is 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is HXBYYNZWNKGFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-13(18)10-8-11(12(16)17)15(14-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,16,17).
What are the key properties of 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid?
5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 50988002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).