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

C19H18ClFN6O5 — CID 172950597

IUPACethyl 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
SMILES[2H]C([2H])([2H])C(C)c1cc(=O)[nH]nc1Oc1c(F)cc(N/N=C(/C#N)C(=O)NC(=O)OCC)cc1Cl
InChIInChI=1S/C19H18ClFN6O5/c1-4-31-19(30)23-17(29)14(8-22)25-24-10-5-12(20)16(13(21)6-10)32-18-11(9(2)3)7-15(28)26-27-18/h5-7,9,24H,4H2,1-3H3,(H,26,28)(H,23,29,30)/b25-14-/i2D3
InChIKeyVSYXPUKFBIISBZ-IWDNWBCESA-N
MW467.86 g/mol
LogP3.04
Rot. Bonds8

About 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

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 (PubChem CID 172950597) has the molecular formula C19H18ClFN6O5 and a molecular weight of 467.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID172950597
Molecular FormulaC19H18ClFN6O5
Molecular Weight467.86 g/mol
Exact Mass467.12
IUPAC Nameethyl 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
SMILES[2H]C([2H])([2H])C(C)c1cc(=O)[nH]nc1Oc1c(F)cc(N/N=C(/C#N)C(=O)NC(=O)OCC)cc1Cl
InChIInChI=1S/C19H18ClFN6O5/c1-4-31-19(30)23-17(29)14(8-22)25-24-10-5-12(20)16(13(21)6-10)32-18-11(9(2)3)7-15(28)26-27-18/h5-7,9,24H,4H2,1-3H3,(H,26,28)(H,23,29,30)/b25-14-/i2D3
InChIKeyVSYXPUKFBIISBZ-IWDNWBCESA-N
XLogP3.04
TPSA158.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 53.04
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-[(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 with MolForge

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Related Compounds

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
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-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 155363490
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
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
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
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 164850608
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 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-[(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-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C(C)c1cc(=O)[nH]nc1Oc1c(F)cc(N/N=C(/C#N)C(=O)NC(=O)OCC)cc1Cl.
What is the InChIKey of 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?
The InChIKey is VSYXPUKFBIISBZ-IWDNWBCESA-N. The full InChI is InChI=1S/C19H18ClFN6O5/c1-4-31-19(30)23-17(29)14(8-22)25-24-10-5-12(20)16(13(21)6-10)32-18-11(9(2)3)7-15(28)26-27-18/h5-7,9,24H,4H2,1-3H3,(H,26,28)(H,23,29,30)/b25-14-/i2D3.
What are the key properties of 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?
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 has a molecular weight of 467.86 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172950597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).