ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate

C19H21N5O5 — CID 113043599

IUPACethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)nn2)CC1
InChIInChI=1S/C19H21N5O5/c1-2-27-19(26)24-9-7-23(8-10-24)17-6-5-16(21-22-17)20-18(25)13-3-4-14-15(11-13)29-12-28-14/h3-6,11H,2,7-10,12H2,1H3,(H,20,21,25)
InChIKeyJXGVMNHWPCXGPH-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.74
Rot. Bonds4

About ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate

ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 113043599) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID113043599
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Nameethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)nn2)CC1
InChIInChI=1S/C19H21N5O5/c1-2-27-19(26)24-9-7-23(8-10-24)17-6-5-16(21-22-17)20-18(25)13-3-4-14-15(11-13)29-12-28-14/h3-6,11H,2,7-10,12H2,1H3,(H,20,21,25)
InChIKeyJXGVMNHWPCXGPH-UHFFFAOYSA-N
XLogP1.74
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113040373
ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 113043596
ethyl 4-[6-[(2-methylbenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 113043578
N-[6-(2-ethylpiperidin-1-yl)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113044943
ethyl 4-[6-[[2-(4-methylphenyl)acetyl]amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 113043606
ethyl 4-[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043573
ethyl 4-[6-[(2-methoxybenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 113043584
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 70702720
ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109238382
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113044676

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate (CID 113043599) is ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)nn2)CC1.
What is the InChIKey of ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is JXGVMNHWPCXGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-2-27-19(26)24-9-7-23(8-10-24)17-6-5-16(21-22-17)20-18(25)13-3-4-14-15(11-13)29-12-28-14/h3-6,11H,2,7-10,12H2,1H3,(H,20,21,25).
What are the key properties of ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 113043599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).