lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide

C77H97Cl7LiN18O18P — CID 160744005

IUPAClithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide
SMILESCCOC(=O)/C(=C\Nc1ccnn1C1CCOCC1)CC.CCOC(=O)c1cnc2c(cnn2C2CCOCC2)c1Cl.N#CCCCN.Nc1ccnn1C1CCOCC1.O=C(Nc1ccc(Cl)cc1)c1cnc2c(cnn2C2CCOCC2)c1Cl.O=C(O)c1cnc2c(cnn2C2CCOCC2)c1Cl.O=C1CCOCC1.O=C=O.O=P(Cl)(Cl)Cl.[Li+].[OH-]
InChIInChI=1S/C18H16Cl2N4O2.C15H23N3O3.C14H16ClN3O3.C12H12ClN3O3.C8H13N3O.C5H8O2.C4H8N2.CO2.Cl3OP.Li.H2O/c19-11-1-3-12(4-2-11)23-18(25)15-9-21-17-14(16(15)20)10-22-24(17)13-5-7-26-8-6-13;1-3-12(15(19)21-4-2)11-16-14-5-8-17-18(14)13-6-9-20-10-7-13;1-2-21-14(19)11-7-16-13-10(12(11)15)8-17-18(13)9-3-5-20-6-4-9;13-10-8-6-15-16(7-1-3-19-4-2-7)11(8)14-5-9(10)12(17)18;9-8-1-4-10-11(8)7-2-5-12-6-3-7;6-5-1-3-7-4-2-5;5-3-1-2-4-6;2-1-3;1-5(2,3)4;;/h1-4,9-10,13H,5-8H2,(H,23,25);5,8,11,13,16H,3-4,6-7,9-10H2,1-2H3;7-9H,2-6H2,1H3;5-7H,1-4H2,(H,17,18);1,4,7H,2-3,5-6,9H2;1-4H2;1-3,5H2;;;;1H2/q;;;;;;;;;+1;/p-1/b;12-11-;;;;;;;;;
InChIKeyRVYMRCHPUJOSCB-LQBVAIJISA-M
MW1848.82 g/mol
LogP12.08
Rot. Bonds17

About lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide

lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide (PubChem CID 160744005) has the molecular formula C77H97Cl7LiN18O18P and a molecular weight of 1848.82 g/mol. Its IUPAC name is lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide.

Molecular Properties

Compound Namelithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide
PubChem CID160744005
Molecular FormulaC77H97Cl7LiN18O18P
Molecular Weight1848.82 g/mol
Exact Mass1844.49
IUPAC Namelithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide
SMILESCCOC(=O)/C(=C\Nc1ccnn1C1CCOCC1)CC.CCOC(=O)c1cnc2c(cnn2C2CCOCC2)c1Cl.N#CCCCN.Nc1ccnn1C1CCOCC1.O=C(Nc1ccc(Cl)cc1)c1cnc2c(cnn2C2CCOCC2)c1Cl.O=C(O)c1cnc2c(cnn2C2CCOCC2)c1Cl.O=C1CCOCC1.O=C=O.O=P(Cl)(Cl)Cl.[Li+].[OH-]
InChIInChI=1S/C18H16Cl2N4O2.C15H23N3O3.C14H16ClN3O3.C12H12ClN3O3.C8H13N3O.C5H8O2.C4H8N2.CO2.Cl3OP.Li.H2O/c19-11-1-3-12(4-2-11)23-18(25)15-9-21-17-14(16(15)20)10-22-24(17)13-5-7-26-8-6-13;1-3-12(15(19)21-4-2)11-16-14-5-8-17-18(14)13-6-9-20-10-7-13;1-2-21-14(19)11-7-16-13-10(12(11)15)8-17-18(13)9-3-5-20-6-4-9;13-10-8-6-15-16(7-1-3-19-4-2-7)11(8)14-5-9(10)12(17)18;9-8-1-4-10-11(8)7-2-5-12-6-3-7;6-5-1-3-7-4-2-5;5-3-1-2-4-6;2-1-3;1-5(2,3)4;;/h1-4,9-10,13H,5-8H2,(H,23,25);5,8,11,13,16H,3-4,6-7,9-10H2,1-2H3;7-9H,2-6H2,1H3;5-7H,1-4H2,(H,17,18);1,4,7H,2-3,5-6,9H2;1-4H2;1-3,5H2;;;;1H2/q;;;;;;;;;+1;/p-1/b;12-11-;;;;;;;;;
InChIKeyRVYMRCHPUJOSCB-LQBVAIJISA-M
XLogP12.08
TPSA488.29 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.82
LogP ≤ 512.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide?
The IUPAC name of lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide (CID 160744005) is lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide.
What is the SMILES notation for lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide?
The canonical SMILES for lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide is CCOC(=O)/C(=C\Nc1ccnn1C1CCOCC1)CC.CCOC(=O)c1cnc2c(cnn2C2CCOCC2)c1Cl.N#CCCCN.Nc1ccnn1C1CCOCC1.O=C(Nc1ccc(Cl)cc1)c1cnc2c(cnn2C2CCOCC2)c1Cl.O=C(O)c1cnc2c(cnn2C2CCOCC2)c1Cl.O=C1CCOCC1.O=C=O.O=P(Cl)(Cl)Cl.[Li+].[OH-].
What is the InChIKey of lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide?
The InChIKey is RVYMRCHPUJOSCB-LQBVAIJISA-M. The full InChI is InChI=1S/C18H16Cl2N4O2.C15H23N3O3.C14H16ClN3O3.C12H12ClN3O3.C8H13N3O.C5H8O2.C4H8N2.CO2.Cl3OP.Li.H2O/c19-11-1-3-12(4-2-11)23-18(25)15-9-21-17-14(16(15)20)10-22-24(17)13-5-7-26-8-6-13;1-3-12(15(19)21-4-2)11-16-14-5-8-17-18(14)13-6-9-20-10-7-13;1-2-21-14(19)11-7-16-13-10(12(11)15)8-17-18(13)9-3-5-20-6-4-9;13-10-8-6-15-16(7-1-3-19-4-2-7)11(8)14-5-9(10)12(17)18;9-8-1-4-10-11(8)7-2-5-12-6-3-7;6-5-1-3-7-4-2-5;5-3-1-2-4-6;2-1-3;1-5(2,3)4;;/h1-4,9-10,13H,5-8H2,(H,23,25);5,8,11,13,16H,3-4,6-7,9-10H2,1-2H3;7-9H,2-6H2,1H3;5-7H,1-4H2,(H,17,18);1,4,7H,2-3,5-6,9H2;1-4H2;1-3,5H2;;;;1H2/q;;;;;;;;;+1;/p-1/b;12-11-;;;;;;;;;.
What are the key properties of lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide?
lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide has a molecular weight of 1848.82 g/mol, XLogP of 12.08, 17 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-aminobutanenitrile;carbon dioxide;4-chloro-N-(4-chlorophenyl)-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl (2Z)-2-[[[2-(oxan-4-yl)pyrazol-3-yl]amino]methylidene]butanoate;oxan-4-one;2-(oxan-4-yl)pyrazol-3-amine;phosphoryl trichloride;hydroxide is sourced from PubChem (CID 160744005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).