(3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C110H103Cl4N27O11 — CID 157432833

About (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157432833) has the molecular formula C110H103Cl4N27O11 and a molecular weight of 2121.02 g/mol. Its IUPAC name is (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 157432833
• Molecular Formula: C110H103Cl4N27O11
• Molecular Weight: 2121.02 g/mol
• Exact Mass: 2117.71
• IUPAC Name: (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NCC4(CN5CCCC5)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.CC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)c1.CC(C)(C)OC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)c1.CN(C)C1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)C1
• InChI: InChI=1S/C30H29ClN8O3.C28H25ClN6O4.C27H30ClN7O.C25H19ClN6O3/c1-37(2)24-9-10-38(17-24)30(42)18-5-3-7-22(12-18)34-26-15-25(33-23-8-4-6-21(31)14-23)35-28-20(16-32-39(26)28)11-19-13-27(40)36-29(19)41;1-28(2,3)39-27(38)16-6-4-8-20(11-16)32-23-14-22(31-21-9-5-7-19(29)13-21)33-25-18(15-30-35(23)25)10-17-12-24(36)34-26(17)37;1-18-11-19(26(36)31-18)12-20-15-30-35-24(29-16-27(7-8-27)17-34-9-2-3-10-34)14-23(33-25(20)35)32-22-6-4-5-21(28)13-22;1-14(33)15-4-2-6-19(9-15)29-22-12-21(28-20-7-3-5-18(26)11-20)30-24-17(13-27-32(22)24)8-16-10-23(34)31-25(16)35/h3-8,11-12,14-16,24,34H,9-10,13,17H2,1-2H3,(H,33,35)(H,36,40,41);4-11,13-15,32H,12H2,1-3H3,(H,31,33)(H,34,36,37);4-6,12-15,29H,1-3,7-11,16-17H2,(H,31,36)(H,32,33);2-9,11-13,29H,10H2,1H3,(H,28,30)(H,31,34,35)/b19-11+;17-10+;19-12+;16-8+
• InChIKey: BQTBUNOLESHFMV-NJTALMJZSA-N
• XLogP: 18.66
• TPSA: 454.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2121.02
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

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 (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157432833) is (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NCC4(CN5CCCC5)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.CC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)c1.CC(C)(C)OC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)c1.CN(C)C1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)C1.

What is the InChIKey of (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is BQTBUNOLESHFMV-NJTALMJZSA-N. The full InChI is InChI=1S/C30H29ClN8O3.C28H25ClN6O4.C27H30ClN7O.C25H19ClN6O3/c1-37(2)24-9-10-38(17-24)30(42)18-5-3-7-22(12-18)34-26-15-25(33-23-8-4-6-21(31)14-23)35-28-20(16-32-39(26)28)11-19-13-27(40)36-29(19)41;1-28(2,3)39-27(38)16-6-4-8-20(11-16)32-23-14-22(31-21-9-5-7-19(29)13-21)33-25-18(15-30-35(23)25)10-17-12-24(36)34-26(17)37;1-18-11-19(26(36)31-18)12-20-15-30-35-24(29-16-27(7-8-27)17-34-9-2-3-10-34)14-23(33-25(20)35)32-22-6-4-5-21(28)13-22;1-14(33)15-4-2-6-19(9-15)29-22-12-21(28-20-7-3-5-18(26)11-20)30-24-17(13-27-32(22)24)8-16-10-23(34)31-25(16)35/h3-8,11-12,14-16,24,34H,9-10,13,17H2,1-2H3,(H,33,35)(H,36,40,41);4-11,13-15,32H,12H2,1-3H3,(H,31,33)(H,34,36,37);4-6,12-15,29H,1-3,7-11,16-17H2,(H,31,36)(H,32,33);2-9,11-13,29H,10H2,1H3,(H,28,30)(H,31,34,35)/b19-11+;17-10+;19-12+;16-8+.

What are the key properties of (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2121.02 g/mol, XLogP of 18.66, 27 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(3-acetylanilino)-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157432833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).