ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate

C20H23N5O5 — CID 41247675

IUPACethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(C(=O)Nc3ccccc3)ccc2=O)CC1
InChIInChI=1S/C20H23N5O5/c1-2-30-20(29)24-12-10-23(11-13-24)18(27)14-25-17(26)9-8-16(22-25)19(28)21-15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3,(H,21,28)
InChIKeyMYGCYAPXVMEDKN-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.80
Rot. Bonds5

About ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 41247675) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID41247675
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Nameethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(C(=O)Nc3ccccc3)ccc2=O)CC1
InChIInChI=1S/C20H23N5O5/c1-2-30-20(29)24-12-10-23(11-13-24)18(27)14-25-17(26)9-8-16(22-25)19(28)21-15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3,(H,21,28)
InChIKeyMYGCYAPXVMEDKN-UHFFFAOYSA-N
XLogP0.80
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-oxo-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-phenylpyridazine-3-carboxamide
CID 53065920
ethyl 4-[6-(phenylcarbamoyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098907
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008
ethyl 4-[2-(phenylcarbamoyl)-4-pyridinyl]piperazine-1-carboxylate
CID 109215966
1-[(4-chlorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 41247714
1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 27451050
ethyl 4-[2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetyl]piperazine-1-carboxylate
CID 41376301
6-oxo-1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-N-phenylpyridazine-3-carboxamide
CID 26845038
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 41247653
1-butyl-6-oxo-N-[4-(phenylcarbamoylamino)phenyl]pyridazine-3-carboxamide
CID 55527707
propyl 4-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]benzoate
CID 24677548
1-[(2-fluorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 26845028

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate (CID 41247675) is ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nc(C(=O)Nc3ccccc3)ccc2=O)CC1.
What is the InChIKey of ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is MYGCYAPXVMEDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-2-30-20(29)24-12-10-23(11-13-24)18(27)14-25-17(26)9-8-16(22-25)19(28)21-15-6-4-3-5-7-15/h3-9H,2,10-14H2,1H3,(H,21,28).
What are the key properties of ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[6-oxo-3-(phenylcarbamoyl)pyridazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 41247675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).