tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide

C133H125Cl3N36O15 — CID 160557398

About tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide

tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide (PubChem CID 160557398) has the molecular formula C133H125Cl3N36O15 and a molecular weight of 2574.06 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide
• PubChem CID: 160557398
• Molecular Formula: C133H125Cl3N36O15
• Molecular Weight: 2574.06 g/mol
• Exact Mass: 2570.92
• IUPAC Name: tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C(N)=O)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(/N=c3\cc(Nc4cccc(Cl)c4)nc4c(=Cc5[nH]c(=O)[nH]c5O)cnn34)c2)CC1.CN(C)C1CCN(C(=O)c2cccc(/N=c3\cc(Nc4cccc(Cl)c4)nc4c(=Cc5[nH]c(=O)[nH]c5O)cnn34)c2)C1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)N5CCCCC5)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
• InChI: InChI=1S/C32H32ClN9O5.C29H28ClN9O3.C29H26ClN7O3.C22H20N6O2.C21H19N5O2/c1-32(2,3)47-31(46)41-12-10-40(11-13-41)29(44)19-6-4-8-22(14-19)36-26-17-25(35-23-9-5-7-21(33)16-23)38-27-20(18-34-42(26)27)15-24-28(43)39-30(45)37-24;1-37(2)22-9-10-38(16-22)28(41)17-5-3-7-20(11-17)33-25-14-24(32-21-8-4-6-19(30)13-21)35-26-18(15-31-39(25)26)12-23-27(40)36-29(42)34-23;30-21-7-5-9-23(15-21)32-24-16-25(33-22-8-4-6-18(13-22)29(40)36-10-2-1-3-11-36)37-27(34-24)20(17-31-37)12-19-14-26(38)35-28(19)39;1-12-7-15(22(30)25-12)9-16-11-24-28-19(26-17-5-6-17)10-18(27-21(16)28)13-3-2-4-14(8-13)20(23)29;1-12-7-14(21(28)23-12)8-15-11-22-26-19(24-16-5-6-16)10-18(25-20(15)26)13-3-2-4-17(27)9-13/h4-9,14-18,35,43H,10-13H2,1-3H3,(H2,37,39,45);3-8,11-15,22,32,40H,9-10,16H2,1-2H3,(H2,34,36,42);4-9,12-13,15-17,33H,1-3,10-11,14H2,(H,32,34)(H,35,38,39);2-4,8-11,17,26H,1,5-7H2,(H2,23,29)(H,25,30);2-4,8-11,16,24,27H,1,5-7H2,(H,23,28)/b20-15?,36-26+;18-12?,33-25+;19-12+;15-9+;14-8+
• InChIKey: CQNXFSPKESVHHA-NAEWRBMASA-N
• XLogP: 16.23
• TPSA: 647.01 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2574.06
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide?

The IUPAC name of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide (CID 160557398) is tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide.

What is the SMILES notation for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide?

The canonical SMILES for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C(N)=O)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(/N=c3\cc(Nc4cccc(Cl)c4)nc4c(=Cc5[nH]c(=O)[nH]c5O)cnn34)c2)CC1.CN(C)C1CCN(C(=O)c2cccc(/N=c3\cc(Nc4cccc(Cl)c4)nc4c(=Cc5[nH]c(=O)[nH]c5O)cnn34)c2)C1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)N5CCCCC5)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.

What is the InChIKey of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide?

The InChIKey is CQNXFSPKESVHHA-NAEWRBMASA-N. The full InChI is InChI=1S/C32H32ClN9O5.C29H28ClN9O3.C29H26ClN7O3.C22H20N6O2.C21H19N5O2/c1-32(2,3)47-31(46)41-12-10-40(11-13-41)29(44)19-6-4-8-22(14-19)36-26-17-25(35-23-9-5-7-21(33)16-23)38-27-20(18-34-42(26)27)15-24-28(43)39-30(45)37-24;1-37(2)22-9-10-38(16-22)28(41)17-5-3-7-20(11-17)33-25-14-24(32-21-8-4-6-19(30)13-21)35-26-18(15-31-39(25)26)12-23-27(40)36-29(42)34-23;30-21-7-5-9-23(15-21)32-24-16-25(33-22-8-4-6-18(13-22)29(40)36-10-2-1-3-11-36)37-27(34-24)20(17-31-37)12-19-14-26(38)35-28(19)39;1-12-7-15(22(30)25-12)9-16-11-24-28-19(26-17-5-6-17)10-18(27-21(16)28)13-3-2-4-14(8-13)20(23)29;1-12-7-14(21(28)23-12)8-15-11-22-26-19(24-16-5-6-16)10-18(25-20(15)26)13-3-2-4-17(27)9-13/h4-9,14-18,35,43H,10-13H2,1-3H3,(H2,37,39,45);3-8,11-15,22,32,40H,9-10,16H2,1-2H3,(H2,34,36,42);4-9,12-13,15-17,33H,1-3,10-11,14H2,(H,32,34)(H,35,38,39);2-4,8-11,17,26H,1,5-7H2,(H2,23,29)(H,25,30);2-4,8-11,16,24,27H,1,5-7H2,(H,23,28)/b20-15?,36-26+;18-12?,33-25+;19-12+;15-9+;14-8+.

What are the key properties of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide?

tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide has a molecular weight of 2574.06 g/mol, XLogP of 16.23, 26 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]benzoyl]piperazine-1-carboxylate;4-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 160557398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).