1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol

C106H113F6IrN11O19 — CID 158244230

IUPAC1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
SMILESC/C(=C/C(C)=N/c1ccccc1)Nc1ccccc1.C/N=C/c1ccccc1O.CC(=O)C=C(C)O.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C(=O)O)nn1C.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)c1ccccc1.O=C(O)[C@@H]1CCCN1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1cccc2cccnc12.Oc1ccccc1-n1cccn1.[Ir]
InChIInChI=1S/C17H18N2.C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C9H7NO.C8H9NO.C6H8N2O2.C6H5NO2.C5H2F6O2.C5H9NO2.C5H8O2.Ir/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7;/h3-13,18H,1-2H3;1-11,16H;7,12H,1-6H3;1-6H,(H,12,13);1-7,12H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);1-4H,(H,8,9);1,12H;4,6H,1-3H2,(H,7,8);3,6H,1-2H3;/b14-13-,19-15+;14-11-;8-7-;;;;9-6+;;;2-1-;;;/t;;;;;;;;;;4-;;/m..........0../s1
InChIKeyIEWLKDWULWJZJF-ISUMKWSMSA-N
MW2151.33 g/mol
LogP22.43
Rot. Bonds16

About 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol

1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol (PubChem CID 158244230) has the molecular formula C106H113F6IrN11O19 and a molecular weight of 2151.33 g/mol. Its IUPAC name is 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol.

Molecular Properties

Compound Name1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
PubChem CID158244230
Molecular FormulaC106H113F6IrN11O19
Molecular Weight2151.33 g/mol
Exact Mass2150.77
IUPAC Name1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol
SMILESC/C(=C/C(C)=N/c1ccccc1)Nc1ccccc1.C/N=C/c1ccccc1O.CC(=O)C=C(C)O.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C(=O)O)nn1C.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)c1ccccc1.O=C(O)[C@@H]1CCCN1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1cccc2cccnc12.Oc1ccccc1-n1cccn1.[Ir]
InChIInChI=1S/C17H18N2.C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C9H7NO.C8H9NO.C6H8N2O2.C6H5NO2.C5H2F6O2.C5H9NO2.C5H8O2.Ir/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7;/h3-13,18H,1-2H3;1-11,16H;7,12H,1-6H3;1-6H,(H,12,13);1-7,12H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);1-4H,(H,8,9);1,12H;4,6H,1-3H2,(H,7,8);3,6H,1-2H3;/b14-13-,19-15+;14-11-;8-7-;;;;9-6+;;;2-1-;;;/t;;;;;;;;;;4-;;/m..........0../s1
InChIKeyIEWLKDWULWJZJF-ISUMKWSMSA-N
XLogP22.43
TPSA482.18 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms143
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002151.33
LogP ≤ 522.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol?
The IUPAC name of 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol (CID 158244230) is 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol.
What is the SMILES notation for 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol?
The canonical SMILES for 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol is C/C(=C/C(C)=N/c1ccccc1)Nc1ccccc1.C/N=C/c1ccccc1O.CC(=O)C=C(C)O.CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C(=O)O)nn1C.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)c1ccccc1.O=C(O)[C@@H]1CCCN1.O=C(O)c1ccc2ccccc2n1.O=C(O)c1ccccn1.Oc1cccc2cccnc12.Oc1ccccc1-n1cccn1.[Ir].
What is the InChIKey of 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol?
The InChIKey is IEWLKDWULWJZJF-ISUMKWSMSA-N. The full InChI is InChI=1S/C17H18N2.C15H12O2.C11H20O2.C10H7NO2.C9H8N2O.C9H7NO.C8H9NO.C6H8N2O2.C6H5NO2.C5H2F6O2.C5H9NO2.C5H8O2.Ir/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10(2,3)8(12)7-9(13)11(4,5)6;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;12-9-5-2-1-4-8(9)11-7-3-6-10-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-9-6-7-4-2-3-5-8(7)10;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;7-5(8)4-2-1-3-6-4;1-4(6)3-5(2)7;/h3-13,18H,1-2H3;1-11,16H;7,12H,1-6H3;1-6H,(H,12,13);1-7,12H;1-6,11H;2-6,10H,1H3;3H,1-2H3,(H,9,10);1-4H,(H,8,9);1,12H;4,6H,1-3H2,(H,7,8);3,6H,1-2H3;/b14-13-,19-15+;14-11-;8-7-;;;;9-6+;;;2-1-;;;/t;;;;;;;;;;4-;;/m..........0../s1.
What are the key properties of 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol?
1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol has a molecular weight of 2151.33 g/mol, XLogP of 22.43, 16 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylpyrazole-3-carboxylic acid;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(methyliminomethyl)phenol;N-[(Z)-4-phenyliminopent-2-en-2-yl]aniline;2-pyrazol-1-ylphenol;pyridine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid;quinoline-2-carboxylic acid;quinolin-8-ol is sourced from PubChem (CID 158244230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).