ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate

C18H20ClN5O3 — CID 113043596

IUPACethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)nn2)CC1
InChIInChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-10-8-23(9-11-24)16-7-6-15(21-22-16)20-17(25)13-4-3-5-14(19)12-13/h3-7,12H,2,8-11H2,1H3,(H,20,21,25)
InChIKeyYRNXZZSBDPUWKT-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.66
Rot. Bonds4

About ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate

ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 113043596) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID113043596
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Nameethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)nn2)CC1
InChIInChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-10-8-23(9-11-24)16-7-6-15(21-22-16)20-17(25)13-4-3-5-14(19)12-13/h3-7,12H,2,8-11H2,1H3,(H,20,21,25)
InChIKeyYRNXZZSBDPUWKT-UHFFFAOYSA-N
XLogP2.66
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]benzamide
CID 113043115
ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043599
ethyl 4-[6-[(2-methylbenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 113043578
ethyl 4-[6-[(2-methoxybenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 113043584
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
ethyl 4-[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043573
3-chloro-N-[6-(3-methylpiperidin-1-yl)pyridazin-3-yl]benzamide
CID 113045045
ethyl 4-[6-[[2-(4-methylphenyl)acetyl]amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 113043606
N-[6-(4-acetylpiperazin-1-yl)pyridazin-3-yl]-3,4-dichlorobenzamide
CID 113040560
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-[5-[(3-methylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014225
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate (CID 113043596) is ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)nn2)CC1.
What is the InChIKey of ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is YRNXZZSBDPUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-2-27-18(26)24-10-8-23(9-11-24)16-7-6-15(21-22-16)20-17(25)13-4-3-5-14(19)12-13/h3-7,12H,2,8-11H2,1H3,(H,20,21,25).
What are the key properties of ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(3-chlorobenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 113043596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).