ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate

C13H13N3O4 — CID 110600656

IUPACethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(19)8-5-3-4-6-9(8)14-12(18)10-7-11(17)16-15-10/h3-7H,2H2,1H3,(H,14,18)(H2,15,16,17)
InChIKeyRYBLYUVAWPZASP-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.13
Rot. Bonds4

About ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate

ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate (PubChem CID 110600656) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate
PubChem CID110600656
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(19)8-5-3-4-6-9(8)14-12(18)10-7-11(17)16-15-10/h3-7H,2H2,1H3,(H,14,18)(H2,15,16,17)
InChIKeyRYBLYUVAWPZASP-UHFFFAOYSA-N
XLogP1.13
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate (CID 110600656) is ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate?
The InChIKey is RYBLYUVAWPZASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-13(19)8-5-3-4-6-9(8)14-12(18)10-7-11(17)16-15-10/h3-7H,2H2,1H3,(H,14,18)(H2,15,16,17).
What are the key properties of ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate?
ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate has a molecular weight of 275.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 110600656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).