bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole

C105H112Cl4F8N35O14Pd- — CID 158032680

IUPACbis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(/N=C/C=CN)c(F)c1.NC=C/C=N/c1ccc(N)cc1F.NC=C/C=N/c1ccc(N)cc1F.NC=C/C=N/c1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1F.NC=C/C=N/c1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccc(F)c(F)c1.[CH3-].[H]/N=N/c1ccccc1NOc1ncc(C(N)=O)c(Nc2ccc(/N=C/C=CN)c(F)c2)n1.[H][H].[Pd].c1cn[nH]c1
InChIInChI=1S/C20H18FN9O2.C16H15ClFN5O2.C14H11ClFN5O2.C11H22N2O2.C9H8FN3O2.2C9H10FN3.C7H6Cl2N2O2.C6H3F2NO2.C3H4N2.CH3.Pd.H2/c21-14-10-12(6-7-15(14)25-9-3-8-22)27-19-13(18(23)31)11-26-20(28-19)32-30-17-5-2-1-4-16(17)29-24;1-2-25-15(24)11-9-21-16(17)23-14(11)22-10-4-5-13(12(18)8-10)20-7-3-6-19;15-14-19-7-9(13(22)23)12(21-14)20-8-2-3-11(10(16)6-8)18-5-1-4-17;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;10-8-6-7(13(14)15)2-3-9(8)12-5-1-4-11;2*10-8-6-7(12)2-3-9(8)13-5-1-4-11;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-2-1-4(9(10)11)3-6(5)8;1-2-4-5-3-1;;;/h1-11,24,30H,22H2,(H2,23,31)(H,26,27,28);3-9H,2,19H2,1H3,(H,21,22,23);1-7H,17H2,(H,22,23)(H,19,20,21);8-9H,4-7,12H2,1-3H3,(H,13,14);1-6H,11H2;2*1-6H,11-12H2;3H,2H2,1H3;1-3H;1-3H,(H,4,5);1H3;;1H/q;;;;;;;;;;-1;;/b8-3?,25-9+,29-24+;6-3?,20-7+;4-1?,18-5+;;4-1?,12-5+;2*4-1?,13-5+;;;;;;/t;;;8-,9+;;;;;;;;;/m...1........./s1
InChIKeyYOQNEGYGIFOQBO-ZGKMVYTESA-N
MW2488.50 g/mol
LogP21.74
Rot. Bonds31

About bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole

bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole (PubChem CID 158032680) has the molecular formula C105H112Cl4F8N35O14Pd- and a molecular weight of 2488.50 g/mol. Its IUPAC name is bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole.

Molecular Properties

Compound Namebis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole
PubChem CID158032680
Molecular FormulaC105H112Cl4F8N35O14Pd-
Molecular Weight2488.50 g/mol
Exact Mass2484.68
IUPAC Namebis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(/N=C/C=CN)c(F)c1.NC=C/C=N/c1ccc(N)cc1F.NC=C/C=N/c1ccc(N)cc1F.NC=C/C=N/c1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1F.NC=C/C=N/c1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccc(F)c(F)c1.[CH3-].[H]/N=N/c1ccccc1NOc1ncc(C(N)=O)c(Nc2ccc(/N=C/C=CN)c(F)c2)n1.[H][H].[Pd].c1cn[nH]c1
InChIInChI=1S/C20H18FN9O2.C16H15ClFN5O2.C14H11ClFN5O2.C11H22N2O2.C9H8FN3O2.2C9H10FN3.C7H6Cl2N2O2.C6H3F2NO2.C3H4N2.CH3.Pd.H2/c21-14-10-12(6-7-15(14)25-9-3-8-22)27-19-13(18(23)31)11-26-20(28-19)32-30-17-5-2-1-4-16(17)29-24;1-2-25-15(24)11-9-21-16(17)23-14(11)22-10-4-5-13(12(18)8-10)20-7-3-6-19;15-14-19-7-9(13(22)23)12(21-14)20-8-2-3-11(10(16)6-8)18-5-1-4-17;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;10-8-6-7(13(14)15)2-3-9(8)12-5-1-4-11;2*10-8-6-7(12)2-3-9(8)13-5-1-4-11;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-2-1-4(9(10)11)3-6(5)8;1-2-4-5-3-1;;;/h1-11,24,30H,22H2,(H2,23,31)(H,26,27,28);3-9H,2,19H2,1H3,(H,21,22,23);1-7H,17H2,(H,22,23)(H,19,20,21);8-9H,4-7,12H2,1-3H3,(H,13,14);1-6H,11H2;2*1-6H,11-12H2;3H,2H2,1H3;1-3H;1-3H,(H,4,5);1H3;;1H/q;;;;;;;;;;-1;;/b8-3?,25-9+,29-24+;6-3?,20-7+;4-1?,18-5+;;4-1?,12-5+;2*4-1?,13-5+;;;;;;/t;;;8-,9+;;;;;;;;;/m...1........./s1
InChIKeyYOQNEGYGIFOQBO-ZGKMVYTESA-N
XLogP21.74
TPSA791.30 Ų
H-Bond Donors18
H-Bond Acceptors43
Rotatable Bonds31
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002488.50
LogP ≤ 521.74
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole?
The IUPAC name of bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole (CID 158032680) is bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole.
What is the SMILES notation for bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole?
The canonical SMILES for bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(/N=C/C=CN)c(F)c1.NC=C/C=N/c1ccc(N)cc1F.NC=C/C=N/c1ccc(N)cc1F.NC=C/C=N/c1ccc(Nc2nc(Cl)ncc2C(=O)O)cc1F.NC=C/C=N/c1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccc(F)c(F)c1.[CH3-].[H]/N=N/c1ccccc1NOc1ncc(C(N)=O)c(Nc2ccc(/N=C/C=CN)c(F)c2)n1.[H][H].[Pd].c1cn[nH]c1.
What is the InChIKey of bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole?
The InChIKey is YOQNEGYGIFOQBO-ZGKMVYTESA-N. The full InChI is InChI=1S/C20H18FN9O2.C16H15ClFN5O2.C14H11ClFN5O2.C11H22N2O2.C9H8FN3O2.2C9H10FN3.C7H6Cl2N2O2.C6H3F2NO2.C3H4N2.CH3.Pd.H2/c21-14-10-12(6-7-15(14)25-9-3-8-22)27-19-13(18(23)31)11-26-20(28-19)32-30-17-5-2-1-4-16(17)29-24;1-2-25-15(24)11-9-21-16(17)23-14(11)22-10-4-5-13(12(18)8-10)20-7-3-6-19;15-14-19-7-9(13(22)23)12(21-14)20-8-2-3-11(10(16)6-8)18-5-1-4-17;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;10-8-6-7(13(14)15)2-3-9(8)12-5-1-4-11;2*10-8-6-7(12)2-3-9(8)13-5-1-4-11;1-2-13-6(12)4-3-10-7(9)11-5(4)8;7-5-2-1-4(9(10)11)3-6(5)8;1-2-4-5-3-1;;;/h1-11,24,30H,22H2,(H2,23,31)(H,26,27,28);3-9H,2,19H2,1H3,(H,21,22,23);1-7H,17H2,(H,22,23)(H,19,20,21);8-9H,4-7,12H2,1-3H3,(H,13,14);1-6H,11H2;2*1-6H,11-12H2;3H,2H2,1H3;1-3H;1-3H,(H,4,5);1H3;;1H/q;;;;;;;;;;-1;;/b8-3?,25-9+,29-24+;6-3?,20-7+;4-1?,18-5+;;4-1?,12-5+;2*4-1?,13-5+;;;;;;/t;;;8-,9+;;;;;;;;;/m...1........./s1.
What are the key properties of bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole?
bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole has a molecular weight of 2488.50 g/mol, XLogP of 21.74, 31 rotatable bonds, 18 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(3-aminoprop-2-enylideneamino)-3-fluoroaniline);4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylic acid;4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-(2-diazenylanilino)oxypyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;carbanide;1,2-difluoro-4-nitrobenzene;ethyl 4-[4-(3-aminoprop-2-enylideneamino)-3-fluoroanilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;3-(2-fluoro-4-nitrophenyl)iminoprop-1-en-1-amine;molecular hydrogen;palladium;1H-pyrazole is sourced from PubChem (CID 158032680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).