2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole

C134H145Cl4F9N43O17Pd- — CID 158282896

About 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole

2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole (PubChem CID 158282896) has the molecular formula C134H145Cl4F9N43O17Pd- and a molecular weight of 3049.13 g/mol. Its IUPAC name is 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole.

Molecular Properties

• Compound Name: 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole
• PubChem CID: 158282896
• Molecular Formula: C134H145Cl4F9N43O17Pd-
• Molecular Weight: 3049.13 g/mol
• Exact Mass: 3044.95
• IUPAC Name: 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole
• SMILES: C.C.C.C.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)c(F)c2)n1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(-n2cccn2)c(F)c1.NC(=O)c1cnc(On2nnc3ccccc32)nc1Nc1ccc(-n2cccn2)c(F)c1.Nc1ccc(-n2cccn2)c(F)c1.Nc1ccc(-n2cccn2)c(F)c1.O=C(O)c1cnc(Cl)nc1Nc1ccc(-n2cccn2)c(F)c1.O=[N+]([O-])c1ccc(-n2cccn2)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1.[CH3-].[H][H].[Pd].c1cn[nH]c1
• InChI: InChI=1S/C25H31FN8O3.C20H14FN9O2.C16H13ClFN5O2.C14H9ClFN5O2.C11H22N2O2.C9H6FN3O2.2C9H8FN3.C7H6Cl2N2O2.C6H3F2NO2.C3H4N2.4CH4.CH3.Pd.H2/c1-25(2,3)37-24(36)32-19-8-5-4-7-18(19)31-23-28-14-16(21(27)35)22(33-23)30-15-9-10-20(17(26)13-15)34-12-6-11-29-34;21-14-10-12(6-7-16(14)29-9-3-8-24-29)25-19-13(18(22)31)11-23-20(26-19)32-30-17-5-2-1-4-15(17)27-28-30;1-2-25-15(24)11-9-19-16(17)22-14(11)21-10-4-5-13(12(18)8-10)23-7-3-6-20-23;15-14-17-7-9(13(22)23)12(20-14)19-8-2-3-11(10(16)6-8)21-5-1-4-18-21;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)12-5-1-4-11-12;2*10-8-6-7(11)2-3-9(8)13-5-1-4-12-13;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;;;;;;;/h6,9-14,18-19H,4-5,7-8H2,1-3H3,(H2,27,35)(H,32,36)(H2,28,30,31,33);1-11H,(H2,22,31)(H,23,25,26);3-9H,2H2,1H3,(H,19,21,22);1-7H,(H,22,23)(H,17,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);1-6H;2*1-6H,11H2;3H,2H2,1H3;1-3H;1-3H,(H,4,5);4*1H4;1H3;;1H/q;;;;;;;;;;;;;;;-1;;/t18-,19+;;;;8-,9+;;;;;;;;;;;;;/m1...1............./s1
• InChIKey: GHPVMRBKIQHWKP-GTNDJMAESA-N
• XLogP: 26.76
• TPSA: 799.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 52
• Rotatable Bonds: 30
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3049.13
LogP ≤ 5	26.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole?

The IUPAC name of 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole (CID 158282896) is 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole.

What is the SMILES notation for 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole?

The canonical SMILES for 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole is C.C.C.C.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)c(F)c2)n1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc(-n2cccn2)c(F)c1.NC(=O)c1cnc(On2nnc3ccccc32)nc1Nc1ccc(-n2cccn2)c(F)c1.Nc1ccc(-n2cccn2)c(F)c1.Nc1ccc(-n2cccn2)c(F)c1.O=C(O)c1cnc(Cl)nc1Nc1ccc(-n2cccn2)c(F)c1.O=[N+]([O-])c1ccc(-n2cccn2)c(F)c1.O=[N+]([O-])c1ccc(F)c(F)c1.[CH3-].[H][H].[Pd].c1cn[nH]c1.

What is the InChIKey of 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole?

The InChIKey is GHPVMRBKIQHWKP-GTNDJMAESA-N. The full InChI is InChI=1S/C25H31FN8O3.C20H14FN9O2.C16H13ClFN5O2.C14H9ClFN5O2.C11H22N2O2.C9H6FN3O2.2C9H8FN3.C7H6Cl2N2O2.C6H3F2NO2.C3H4N2.4CH4.CH3.Pd.H2/c1-25(2,3)37-24(36)32-19-8-5-4-7-18(19)31-23-28-14-16(21(27)35)22(33-23)30-15-9-10-20(17(26)13-15)34-12-6-11-29-34;21-14-10-12(6-7-16(14)29-9-3-8-24-29)25-19-13(18(22)31)11-23-20(26-19)32-30-17-5-2-1-4-15(17)27-28-30;1-2-25-15(24)11-9-19-16(17)22-14(11)21-10-4-5-13(12(18)8-10)23-7-3-6-20-23;15-14-17-7-9(13(22)23)12(20-14)19-8-2-3-11(10(16)6-8)21-5-1-4-18-21;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)12-5-1-4-11-12;2*10-8-6-7(11)2-3-9(8)13-5-1-4-12-13;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;;;;;;;/h6,9-14,18-19H,4-5,7-8H2,1-3H3,(H2,27,35)(H,32,36)(H2,28,30,31,33);1-11H,(H2,22,31)(H,23,25,26);3-9H,2H2,1H3,(H,19,21,22);1-7H,(H,22,23)(H,17,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14);1-6H;2*1-6H,11H2;3H,2H2,1H3;1-3H;1-3H,(H,4,5);4*1H4;1H3;;1H/q;;;;;;;;;;;;;;;-1;;/t18-,19+;;;;8-,9+;;;;;;;;;;;;;/m1...1............./s1.

What are the key properties of 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole?

2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole has a molecular weight of 3049.13 g/mol, XLogP of 26.76, 30 rotatable bonds, 14 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-1-yloxy)-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]cyclohexyl]carbamate;carbanide;2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;1,2-difluoro-4-nitrobenzene;ethyl 2-chloro-4-(3-fluoro-4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;1-(2-fluoro-4-nitrophenyl)pyrazole;bis(3-fluoro-4-pyrazol-1-ylaniline);methane;molecular hydrogen;palladium;1H-pyrazole is sourced from PubChem (CID 158282896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).