(3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C107H91F7N26O12 — CID 162254121

About (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 162254121) has the molecular formula C107H91F7N26O12 and a molecular weight of 2066.06 g/mol. Its IUPAC name is (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 162254121
• Molecular Formula: C107H91F7N26O12
• Molecular Weight: 2066.06 g/mol
• Exact Mass: 2064.72
• IUPAC Name: (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CN(c1ccccc1)c1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(F)c(F)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(F)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc5c(c4)OCO5)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccccc4C(F)(F)F)nc23)C(=O)N1
• InChI: InChI=1S/C22H18F3N5O2.C22H19N5O4.2C21H17F2N5O2.C21H20N6O2/c23-22(24,25)17-4-2-1-3-12(17)8-16-10-18(27-15-5-6-15)30-20(28-16)14(11-26-30)7-13-9-19(31)29-21(13)32;28-20-8-13(22(29)26-20)7-14-10-23-27-19(24-15-2-3-15)9-16(25-21(14)27)5-12-1-4-17-18(6-12)31-11-30-17;22-16-4-1-11(6-17(16)23)5-15-9-18(25-14-2-3-14)28-20(26-15)13(10-24-28)7-12-8-19(29)27-21(12)30;22-14-2-1-11(17(23)8-14)6-16-9-18(25-15-3-4-15)28-20(26-16)13(10-24-28)5-12-7-19(29)27-21(12)30;1-26(16-5-3-2-4-6-16)17-11-18(23-15-7-8-15)27-20(24-17)14(12-22-27)9-13-10-19(28)25-21(13)29/h1-4,7,10-11,15,27H,5-6,8-9H2,(H,29,31,32);1,4,6-7,9-10,15,24H,2-3,5,8,11H2,(H,26,28,29);1,4,6-7,9-10,14,25H,2-3,5,8H2,(H,27,29,30);1-2,5,8-10,15,25H,3-4,6-7H2,(H,27,29,30);2-6,9,11-12,15,23H,7-8,10H2,1H3,(H,25,28,29)/b2*13-7+;12-7+;12-5+;13-9+
• InChIKey: ZYJHFSCQWSZJLK-WTNUZLJSSA-N
• XLogP: 13.10
• TPSA: 463.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.06
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	10
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-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 162254121) is (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CN(c1ccccc1)c1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(F)c(F)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(F)cc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc5c(c4)OCO5)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccccc4C(F)(F)F)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is ZYJHFSCQWSZJLK-WTNUZLJSSA-N. The full InChI is InChI=1S/C22H18F3N5O2.C22H19N5O4.2C21H17F2N5O2.C21H20N6O2/c23-22(24,25)17-4-2-1-3-12(17)8-16-10-18(27-15-5-6-15)30-20(28-16)14(11-26-30)7-13-9-19(31)29-21(13)32;28-20-8-13(22(29)26-20)7-14-10-23-27-19(24-15-2-3-15)9-16(25-21(14)27)5-12-1-4-17-18(6-12)31-11-30-17;22-16-4-1-11(6-17(16)23)5-15-9-18(25-14-2-3-14)28-20(26-15)13(10-24-28)7-12-8-19(29)27-21(12)30;22-14-2-1-11(17(23)8-14)6-16-9-18(25-15-3-4-15)28-20(26-16)13(10-24-28)5-12-7-19(29)27-21(12)30;1-26(16-5-3-2-4-6-16)17-11-18(23-15-7-8-15)27-20(24-17)14(12-22-27)9-13-10-19(28)25-21(13)29/h1-4,7,10-11,15,27H,5-6,8-9H2,(H,29,31,32);1,4,6-7,9-10,15,24H,2-3,5,8,11H2,(H,26,28,29);1,4,6-7,9-10,14,25H,2-3,5,8H2,(H,27,29,30);1-2,5,8-10,15,25H,3-4,6-7H2,(H,27,29,30);2-6,9,11-12,15,23H,7-8,10H2,1H3,(H,25,28,29)/b2*13-7+;12-7+;12-5+;13-9+.

What are the key properties of (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 2066.06 g/mol, XLogP of 13.10, 25 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(1,3-benzodioxol-5-ylmethyl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(N-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 162254121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).