copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper

C50H52Cu2N8O8 — CID 159248692

IUPACcopper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper
SMILESC.C.COCCOCCO.Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.Cc1ccn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.O=[Cu].[Cu]
InChIInChI=1S/C22H16N4O3.C21H16N4O.C5H12O3.2CH4.2Cu.O/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17;1-15-11-12-25-21(15)20(16(13-22)14-23-25)24-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18;1-7-4-5-8-3-2-6;;;;;/h2-10,12-13,25H,1H3,(H,27,28);2-12,14,24H,1H3;6H,2-5H2,1H3;2*1H4;;;
InChIKeyOMEDHNJFAQMOFF-UHFFFAOYSA-N
MW1020.11 g/mol
LogP10.59
Rot. Bonds14

About copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper

copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper (PubChem CID 159248692) has the molecular formula C50H52Cu2N8O8 and a molecular weight of 1020.11 g/mol. Its IUPAC name is copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper.

Molecular Properties

Compound Namecopper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper
PubChem CID159248692
Molecular FormulaC50H52Cu2N8O8
Molecular Weight1020.11 g/mol
Exact Mass1018.25
IUPAC Namecopper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper
SMILESC.C.COCCOCCO.Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.Cc1ccn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.O=[Cu].[Cu]
InChIInChI=1S/C22H16N4O3.C21H16N4O.C5H12O3.2CH4.2Cu.O/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17;1-15-11-12-25-21(15)20(16(13-22)14-23-25)24-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18;1-7-4-5-8-3-2-6;;;;;/h2-10,12-13,25H,1H3,(H,27,28);2-12,14,24H,1H3;6H,2-5H2,1H3;2*1H4;;;
InChIKeyOMEDHNJFAQMOFF-UHFFFAOYSA-N
XLogP10.59
TPSA217.76 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.11
LogP ≤ 510.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper with MolForge

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Related Compounds

3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179695
3-cyano-N-(6-hydroxyhexyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179707
3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179569
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
3-cyano-N-[3-(dimethylamino)propyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 20791559
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(2-pyrrolidin-1-ylethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22473168
4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179677
2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791491
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 20791547

Frequently Asked Questions

What is the IUPAC name of copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper?
The IUPAC name of copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper (CID 159248692) is copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper.
What is the SMILES notation for copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper?
The canonical SMILES for copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper is C.C.COCCOCCO.Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.Cc1ccn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.O=[Cu].[Cu].
What is the InChIKey of copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper?
The InChIKey is OMEDHNJFAQMOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3.C21H16N4O.C5H12O3.2CH4.2Cu.O/c1-14-19(22(27)28)13-26-21(14)20(15(11-23)12-24-26)25-16-7-9-18(10-8-16)29-17-5-3-2-4-6-17;1-15-11-12-25-21(15)20(16(13-22)14-23-25)24-17-7-9-19(10-8-17)26-18-5-3-2-4-6-18;1-7-4-5-8-3-2-6;;;;;/h2-10,12-13,25H,1H3,(H,27,28);2-12,14,24H,1H3;6H,2-5H2,1H3;2*1H4;;;.
What are the key properties of copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper?
copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper has a molecular weight of 1020.11 g/mol, XLogP of 10.59, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid;methane;2-(2-methoxyethoxy)ethanol;5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxocopper is sourced from PubChem (CID 159248692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).