(4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C103H110Cl4N26O4S — CID 157413588

About (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157413588) has the molecular formula C103H110Cl4N26O4S and a molecular weight of 1950.07 g/mol. Its IUPAC name is (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 157413588
• Molecular Formula: C103H110Cl4N26O4S
• Molecular Weight: 1950.07 g/mol
• Exact Mass: 1946.77
• IUPAC Name: (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CCN(C(C)C)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CCN(CC(C)C)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CCN(CC)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(SCc3ccccc3)cc(Nc3cccc(Cl)c3)nc12
• InChI: InChI=1S/C27H32ClN7O.C26H30ClN7O.C25H28ClN7O.C25H20ClN5OS/c1-17(2)16-34-9-7-22(8-10-34)32-25-14-24(31-23-6-4-5-21(28)13-23)33-26-20(15-29-35(25)26)12-19-11-18(3)30-27(19)36;1-16(2)33-9-7-21(8-10-33)31-24-14-23(30-22-6-4-5-20(27)13-22)32-25-19(15-28-34(24)25)12-18-11-17(3)29-26(18)35;1-3-32-9-7-20(8-10-32)30-23-14-22(29-21-6-4-5-19(26)13-21)31-24-18(15-27-33(23)24)12-17-11-16(2)28-25(17)34;1-16-18(11-23(32)28-16)10-19-14-27-31-24(33-15-17-6-3-2-4-7-17)13-22(30-25(19)31)29-21-9-5-8-20(26)12-21/h4-6,12-15,17,22,32H,3,7-11,16H2,1-2H3,(H,30,36)(H,31,33);4-6,12-16,21,31H,3,7-11H2,1-2H3,(H,29,35)(H,30,32);4-6,12-15,20,30H,2-3,7-11H2,1H3,(H,28,34)(H,29,31);2-10,12-14H,1,11,15H2,(H,28,32)(H,29,30)/b19-12+;18-12+;17-12+;18-10+
• InChIKey: BOORGFLWXWPJNN-OUNQFPQZSA-N
• XLogP: 20.18
• TPSA: 331.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1950.07
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157413588) is (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CCN(C(C)C)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CCN(CC(C)C)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CCN(CC)CC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(SCc3ccccc3)cc(Nc3cccc(Cl)c3)nc12.

What is the InChIKey of (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is BOORGFLWXWPJNN-OUNQFPQZSA-N. The full InChI is InChI=1S/C27H32ClN7O.C26H30ClN7O.C25H28ClN7O.C25H20ClN5OS/c1-17(2)16-34-9-7-22(8-10-34)32-25-14-24(31-23-6-4-5-21(28)13-23)33-26-20(15-29-35(25)26)12-19-11-18(3)30-27(19)36;1-16(2)33-9-7-21(8-10-33)31-24-14-23(30-22-6-4-5-20(27)13-22)32-25-19(15-28-34(24)25)12-18-11-17(3)29-26(18)35;1-3-32-9-7-20(8-10-32)30-23-14-22(29-21-6-4-5-19(26)13-21)31-24-18(15-27-33(23)24)12-17-11-16(2)28-25(17)34;1-16-18(11-23(32)28-16)10-19-14-27-31-24(33-15-17-6-3-2-4-7-17)13-22(30-25(19)31)29-21-9-5-8-20(26)12-21/h4-6,12-15,17,22,32H,3,7-11,16H2,1-2H3,(H,30,36)(H,31,33);4-6,12-16,21,31H,3,7-11H2,1-2H3,(H,29,35)(H,30,32);4-6,12-15,20,30H,2-3,7-11H2,1H3,(H,28,34)(H,29,31);2-10,12-14H,1,11,15H2,(H,28,32)(H,29,30)/b19-12+;18-12+;17-12+;18-10+.

What are the key properties of (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1950.07 g/mol, XLogP of 20.18, 25 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[7-benzylsulfanyl-5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-ethylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-methylpropyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157413588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).