ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate

C15H16N4O3 — CID 135222697

IUPACethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccnnc2)cc1
InChIInChI=1S/C15H16N4O3/c1-2-22-14(20)12-3-5-13(6-4-12)19-15(21)16-9-11-7-8-17-18-10-11/h3-8,10H,2,9H2,1H3,(H2,16,19,21)
InChIKeyFTGHJSCAWRBXSH-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.98
Rot. Bonds5

About ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate

ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate (PubChem CID 135222697) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate
PubChem CID135222697
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Nameethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccnnc2)cc1
InChIInChI=1S/C15H16N4O3/c1-2-22-14(20)12-3-5-13(6-4-12)19-15(21)16-9-11-7-8-17-18-10-11/h3-8,10H,2,9H2,1H3,(H2,16,19,21)
InChIKeyFTGHJSCAWRBXSH-UHFFFAOYSA-N
XLogP1.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate (CID 135222697) is ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccnnc2)cc1.
What is the InChIKey of ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate?
The InChIKey is FTGHJSCAWRBXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-22-14(20)12-3-5-13(6-4-12)19-15(21)16-9-11-7-8-17-18-10-11/h3-8,10H,2,9H2,1H3,(H2,16,19,21).
What are the key properties of ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate?
ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate has a molecular weight of 300.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 135222697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).