lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride

C110H118BrClLiN19O17Pd — CID 158900097

IUPAClithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride
SMILESBrc1cccnc1.Cc1cc(C(=O)Nc2cccc(C(O)c3cccnc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)c3cccnc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.Nc1cccc(C(O)c2cccnc2)c1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(O)c2cccnc2)c1.[CH2-]CCC.[H][H].[Li+].[Pd]
InChIInChI=1S/C29H31N5O4.C24H23N5O2.C17H21N3O4.C12H10N2O3.C12H12N2O.C7H5NO3.C5H4BrN.C4H9.ClH.Li.Pd.H2/c1-19-14-25(27(36)32-23-11-6-9-21(16-23)26(35)22-10-7-13-30-18-22)34(33-19)24-12-5-8-20(15-24)17-31-28(37)38-29(2,3)4;1-16-11-22(29(28-16)21-9-2-5-17(12-21)14-25)24(31)27-20-8-3-6-18(13-20)23(30)19-7-4-10-26-15-19;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;15-12(10-4-2-6-13-8-10)9-3-1-5-11(7-9)14(16)17;13-11-5-1-3-9(7-11)12(15)10-4-2-6-14-8-10;9-5-6-2-1-3-7(4-6)8(10)11;6-5-2-1-3-7-4-5;1-3-4-2;;;;/h5-16,18,26,35H,17H2,1-4H3,(H,31,37)(H,32,36);2-13,15,23,30H,14,25H2,1H3,(H,27,31);5-9H,10H2,1-4H3,(H,18,23)(H,21,22);1-8,12,15H;1-8,12,15H,13H2;1-5H;1-4H;1,3-4H2,2H3;1H;;;1H/q;;;;;;;-1;;+1;;
InChIKeyAKEGQFBYFFVXIO-UHFFFAOYSA-N
MW2206.99 g/mol
LogP17.56
Rot. Bonds25

About lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride

lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride (PubChem CID 158900097) has the molecular formula C110H118BrClLiN19O17Pd and a molecular weight of 2206.99 g/mol. Its IUPAC name is lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride.

Molecular Properties

Compound Namelithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride
PubChem CID158900097
Molecular FormulaC110H118BrClLiN19O17Pd
Molecular Weight2206.99 g/mol
Exact Mass2203.70
IUPAC Namelithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride
SMILESBrc1cccnc1.Cc1cc(C(=O)Nc2cccc(C(O)c3cccnc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)c3cccnc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.Nc1cccc(C(O)c2cccnc2)c1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(O)c2cccnc2)c1.[CH2-]CCC.[H][H].[Li+].[Pd]
InChIInChI=1S/C29H31N5O4.C24H23N5O2.C17H21N3O4.C12H10N2O3.C12H12N2O.C7H5NO3.C5H4BrN.C4H9.ClH.Li.Pd.H2/c1-19-14-25(27(36)32-23-11-6-9-21(16-23)26(35)22-10-7-13-30-18-22)34(33-19)24-12-5-8-20(15-24)17-31-28(37)38-29(2,3)4;1-16-11-22(29(28-16)21-9-2-5-17(12-21)14-25)24(31)27-20-8-3-6-18(13-20)23(30)19-7-4-10-26-15-19;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;15-12(10-4-2-6-13-8-10)9-3-1-5-11(7-9)14(16)17;13-11-5-1-3-9(7-11)12(15)10-4-2-6-14-8-10;9-5-6-2-1-3-7(4-6)8(10)11;6-5-2-1-3-7-4-5;1-3-4-2;;;;/h5-16,18,26,35H,17H2,1-4H3,(H,31,37)(H,32,36);2-13,15,23,30H,14,25H2,1H3,(H,27,31);5-9H,10H2,1-4H3,(H,18,23)(H,21,22);1-8,12,15H;1-8,12,15H,13H2;1-5H;1-4H;1,3-4H2,2H3;1H;;;1H/q;;;;;;;-1;;+1;;
InChIKeyAKEGQFBYFFVXIO-UHFFFAOYSA-N
XLogP17.56
TPSA526.38 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms150
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002206.99
LogP ≤ 517.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride?
The IUPAC name of lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride (CID 158900097) is lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride.
What is the SMILES notation for lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride?
The canonical SMILES for lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride is Brc1cccnc1.Cc1cc(C(=O)Nc2cccc(C(O)c3cccnc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)c3cccnc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.Nc1cccc(C(O)c2cccnc2)c1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(O)c2cccnc2)c1.[CH2-]CCC.[H][H].[Li+].[Pd].
What is the InChIKey of lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride?
The InChIKey is AKEGQFBYFFVXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4.C24H23N5O2.C17H21N3O4.C12H10N2O3.C12H12N2O.C7H5NO3.C5H4BrN.C4H9.ClH.Li.Pd.H2/c1-19-14-25(27(36)32-23-11-6-9-21(16-23)26(35)22-10-7-13-30-18-22)34(33-19)24-12-5-8-20(15-24)17-31-28(37)38-29(2,3)4;1-16-11-22(29(28-16)21-9-2-5-17(12-21)14-25)24(31)27-20-8-3-6-18(13-20)23(30)19-7-4-10-26-15-19;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;15-12(10-4-2-6-13-8-10)9-3-1-5-11(7-9)14(16)17;13-11-5-1-3-9(7-11)12(15)10-4-2-6-14-8-10;9-5-6-2-1-3-7(4-6)8(10)11;6-5-2-1-3-7-4-5;1-3-4-2;;;;/h5-16,18,26,35H,17H2,1-4H3,(H,31,37)(H,32,36);2-13,15,23,30H,14,25H2,1H3,(H,27,31);5-9H,10H2,1-4H3,(H,18,23)(H,21,22);1-8,12,15H;1-8,12,15H,13H2;1-5H;1-4H;1,3-4H2,2H3;1H;;;1H/q;;;;;;;-1;;+1;;.
What are the key properties of lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride?
lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride has a molecular weight of 2206.99 g/mol, XLogP of 17.56, 25 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride is sourced from PubChem (CID 158900097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).