ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

C22H15Cl2FN6O5 — CID 164850608

IUPACethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc(=O)n(-c3ccc(F)cc3)n2)c(Cl)c1
InChIInChI=1S/C22H15Cl2FN6O5/c1-2-35-22(34)27-21(33)17(11-26)29-28-13-9-15(23)20(16(24)10-13)36-18-7-8-19(32)31(30-18)14-5-3-12(25)4-6-14/h3-10,28H,2H2,1H3,(H,27,33,34)
InChIKeySXJHFRHETXUCCI-UHFFFAOYSA-N
MW533.30 g/mol
LogP4.03
Rot. Bonds7

About ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 164850608) has the molecular formula C22H15Cl2FN6O5 and a molecular weight of 533.30 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID164850608
Molecular FormulaC22H15Cl2FN6O5
Molecular Weight533.30 g/mol
Exact Mass532.05
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc(=O)n(-c3ccc(F)cc3)n2)c(Cl)c1
InChIInChI=1S/C22H15Cl2FN6O5/c1-2-35-22(34)27-21(33)17(11-26)29-28-13-9-15(23)20(16(24)10-13)36-18-7-8-19(32)31(30-18)14-5-3-12(25)4-6-14/h3-10,28H,2H2,1H3,(H,27,33,34)
InChIKeySXJHFRHETXUCCI-UHFFFAOYSA-N
XLogP4.03
TPSA147.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.30
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155302118
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674598
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293774
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)quinolin-6-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155637473
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483
ethyl N-[2-[[3-bromo-5-chloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 175746824
ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate
CID 170929123

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 164850608) is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc(=O)n(-c3ccc(F)cc3)n2)c(Cl)c1.
What is the InChIKey of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is SXJHFRHETXUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN6O5/c1-2-35-22(34)27-21(33)17(11-26)29-28-13-9-15(23)20(16(24)10-13)36-18-7-8-19(32)31(30-18)14-5-3-12(25)4-6-14/h3-10,28H,2H2,1H3,(H,27,33,34).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 533.30 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 164850608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).