ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate

C22H23ClN6O5 — CID 153374466

IUPACethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2n[nH]c(=O)cc2C(C)C)c2c1CCC2
InChIInChI=1S/C22H23ClN6O5/c1-4-33-22(32)25-20(31)17(10-24)27-26-16-9-15(23)19(13-7-5-6-12(13)16)34-21-14(11(2)3)8-18(30)28-29-21/h8-9,11,26H,4-7H2,1-3H3,(H,28,30)(H,25,31,32)/b27-17+
InChIKeyPTXXEKAUBLBYJS-WPWMEQJKSA-N
MW486.92 g/mol
LogP3.39
Rot. Bonds7

About ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate

ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate (PubChem CID 153374466) has the molecular formula C22H23ClN6O5 and a molecular weight of 486.92 g/mol. Its IUPAC name is ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate
PubChem CID153374466
Molecular FormulaC22H23ClN6O5
Molecular Weight486.92 g/mol
Exact Mass486.14
IUPAC Nameethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2n[nH]c(=O)cc2C(C)C)c2c1CCC2
InChIInChI=1S/C22H23ClN6O5/c1-4-33-22(32)25-20(31)17(10-24)27-26-16-9-15(23)19(13-7-5-6-12(13)16)34-21-14(11(2)3)8-18(30)28-29-21/h8-9,11,26H,4-7H2,1-3H3,(H,28,30)(H,25,31,32)/b27-17+
InChIKeyPTXXEKAUBLBYJS-WPWMEQJKSA-N
XLogP3.39
TPSA158.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate with MolForge

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Related Compounds

ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[[6-oxo-4-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 172950597
ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 155363490
3-[(7-amino-5-chloro-2,3-dihydro-1H-inden-4-yl)oxy]-4-propan-2-yl-1H-pyridazin-6-one
CID 153374480
4-(4-amino-2,6-dichloro-3,5-dideuteriophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;4-(4-amino-2,6-dichlorophenoxy)-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-1-one;2-[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 172987030
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
2-[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-2,6-dideuterio-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 172929227
ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate
CID 143395618
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-[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
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 172942175
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate?
The IUPAC name of ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate (CID 153374466) is ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate.
What is the SMILES notation for ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate?
The canonical SMILES for ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N/Nc1cc(Cl)c(Oc2n[nH]c(=O)cc2C(C)C)c2c1CCC2.
What is the InChIKey of ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate?
The InChIKey is PTXXEKAUBLBYJS-WPWMEQJKSA-N. The full InChI is InChI=1S/C22H23ClN6O5/c1-4-33-22(32)25-20(31)17(10-24)27-26-16-9-15(23)19(13-7-5-6-12(13)16)34-21-14(11(2)3)8-18(30)28-29-21/h8-9,11,26H,4-7H2,1-3H3,(H,28,30)(H,25,31,32)/b27-17+.
What are the key properties of ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate?
ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate has a molecular weight of 486.92 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate is sourced from PubChem (CID 153374466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).