lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate

C63H83Cl2LiN8O11 — CID 159507161

IUPAClithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate
SMILESC.C.CC(C)(C)OC(=O)N1CCCCC1C(=O)O.Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(N)cc2)c1.Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CCCCN3C(=O)OC(C)(C)C)cc2)c1.ClCCl.O.[Li+].[OH-]
InChIInChI=1S/C30H34N4O4.C19H17N3O.C11H19NO4.CH2Cl2.2CH4.Li.2H2O/c1-20-9-16-26(35)24(18-20)27-22(19-33(5)32-27)13-10-21-11-14-23(15-12-21)31-28(36)25-8-6-7-17-34(25)29(37)38-30(2,3)4;1-13-3-10-18(23)17(11-13)19-15(12-22(2)21-19)7-4-14-5-8-16(20)9-6-14;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;2-1-3;;;;;/h9,11-12,14-16,18-19,25,35H,6-8,17H2,1-5H3,(H,31,36);3,5-6,8-12,23H,20H2,1-2H3;8H,4-7H2,1-3H3,(H,13,14);1H2;2*1H4;;2*1H2/q;;;;;;+1;;/p-1
InChIKeyFGUVBPQEGIFFCT-UHFFFAOYSA-M
MW1206.25 g/mol
LogP8.87
Rot. Bonds5

About lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate

lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate (PubChem CID 159507161) has the molecular formula C63H83Cl2LiN8O11 and a molecular weight of 1206.25 g/mol. Its IUPAC name is lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate
PubChem CID159507161
Molecular FormulaC63H83Cl2LiN8O11
Molecular Weight1206.25 g/mol
Exact Mass1204.57
IUPAC Namelithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate
SMILESC.C.CC(C)(C)OC(=O)N1CCCCC1C(=O)O.Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(N)cc2)c1.Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CCCCN3C(=O)OC(C)(C)C)cc2)c1.ClCCl.O.[Li+].[OH-]
InChIInChI=1S/C30H34N4O4.C19H17N3O.C11H19NO4.CH2Cl2.2CH4.Li.2H2O/c1-20-9-16-26(35)24(18-20)27-22(19-33(5)32-27)13-10-21-11-14-23(15-12-21)31-28(36)25-8-6-7-17-34(25)29(37)38-30(2,3)4;1-13-3-10-18(23)17(11-13)19-15(12-22(2)21-19)7-4-14-5-8-16(20)9-6-14;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;2-1-3;;;;;/h9,11-12,14-16,18-19,25,35H,6-8,17H2,1-5H3,(H,31,36);3,5-6,8-12,23H,20H2,1-2H3;8H,4-7H2,1-3H3,(H,13,14);1H2;2*1H4;;2*1H2/q;;;;;;+1;;/p-1
InChIKeyFGUVBPQEGIFFCT-UHFFFAOYSA-M
XLogP8.87
TPSA289.10 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.25
LogP ≤ 58.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate (CID 159507161) is lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate is C.C.CC(C)(C)OC(=O)N1CCCCC1C(=O)O.Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(N)cc2)c1.Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)C3CCCCN3C(=O)OC(C)(C)C)cc2)c1.ClCCl.O.[Li+].[OH-].
What is the InChIKey of lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate?
The InChIKey is FGUVBPQEGIFFCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N4O4.C19H17N3O.C11H19NO4.CH2Cl2.2CH4.Li.2H2O/c1-20-9-16-26(35)24(18-20)27-22(19-33(5)32-27)13-10-21-11-14-23(15-12-21)31-28(36)25-8-6-7-17-34(25)29(37)38-30(2,3)4;1-13-3-10-18(23)17(11-13)19-15(12-22(2)21-19)7-4-14-5-8-16(20)9-6-14;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;2-1-3;;;;;/h9,11-12,14-16,18-19,25,35H,6-8,17H2,1-5H3,(H,31,36);3,5-6,8-12,23H,20H2,1-2H3;8H,4-7H2,1-3H3,(H,13,14);1H2;2*1H4;;2*1H2/q;;;;;;+1;;/p-1.
What are the key properties of lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate?
lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate has a molecular weight of 1206.25 g/mol, XLogP of 8.87, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]-4-methylphenol;tert-butyl 2-[[4-[2-[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate;dichloromethane;methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 159507161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).