ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate

C20H19Cl2N5O3 — CID 1489595

IUPACethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H19Cl2N5O3/c1-2-30-20(29)14(11-23)13-25-6-8-26(9-7-25)17-12-24-27(19(28)18(17)22)16-5-3-4-15(21)10-16/h3-5,10,12-13H,2,6-9H2,1H3/b14-13+
InChIKeyNRXACBYSKAFXEV-BUHFOSPRSA-N
MW448.31 g/mol
LogP2.63
Rot. Bonds5

About ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate (PubChem CID 1489595) has the molecular formula C20H19Cl2N5O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate
PubChem CID1489595
Molecular FormulaC20H19Cl2N5O3
Molecular Weight448.31 g/mol
Exact Mass447.09
IUPAC Nameethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H19Cl2N5O3/c1-2-30-20(29)14(11-23)13-25-6-8-26(9-7-25)17-12-24-27(19(28)18(17)22)16-5-3-4-15(21)10-16/h3-5,10,12-13H,2,6-9H2,1H3/b14-13+
InChIKeyNRXACBYSKAFXEV-BUHFOSPRSA-N
XLogP2.63
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperidine-4-carboxylate
CID 9280161
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
4-chloro-5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 133313381
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849414
4-chloro-5-(4-ethoxypiperidin-1-yl)-2-phenylpyridazin-3-one
CID 133271354
4-chloro-2-(3-chloro-4-methylphenyl)-5-(4-propanoylpiperazin-1-yl)pyridazin-3-one
CID 133285358
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 75457249
ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
CID 5112594
4-chloro-5-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772255

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate (CID 1489595) is ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1.
What is the InChIKey of ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate?
The InChIKey is NRXACBYSKAFXEV-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3/c1-2-30-20(29)14(11-23)13-25-6-8-26(9-7-25)17-12-24-27(19(28)18(17)22)16-5-3-4-15(21)10-16/h3-5,10,12-13H,2,6-9H2,1H3/b14-13+.
What are the key properties of ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate has a molecular weight of 448.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[5-chloro-1-(3-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 1489595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).