4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C88H73Cl3FN23O9 — CID 159511893

About 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159511893) has the molecular formula C88H73Cl3FN23O9 and a molecular weight of 1722.06 g/mol. Its IUPAC name is 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 159511893
• Molecular Formula: C88H73Cl3FN23O9
• Molecular Weight: 1722.06 g/mol
• Exact Mass: 1719.50
• IUPAC Name: 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: N#Cc1ccc(Cl)c(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cc(F)cc(Cl)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(-n5cccn5)cc4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(O)cc4Cl)nc23)C(=O)N1
• InChI: InChI=1S/C24H21N7O2.C22H17ClN6O2.C21H17ClFN5O2.C21H18ClN5O3/c32-22-12-16(24(33)29-22)11-17-14-26-31-21(27-18-4-5-18)13-19(28-23(17)31)10-15-2-6-20(7-3-15)30-9-1-8-25-30;23-18-4-1-12(10-24)5-13(18)7-17-9-19(26-16-2-3-16)29-21(27-17)15(11-25-29)6-14-8-20(30)28-22(14)31;22-14-3-11(4-15(23)8-14)5-17-9-18(25-16-1-2-16)28-20(26-17)13(10-24-28)6-12-7-19(29)27-21(12)30;22-17-9-16(28)4-1-11(17)6-15-8-18(24-14-2-3-14)27-20(25-15)13(10-23-27)5-12-7-19(29)26-21(12)30/h1-3,6-9,11,13-14,18,27H,4-5,10,12H2,(H,29,32,33);1,4-6,9,11,16,26H,2-3,7-8H2,(H,28,30,31);3-4,6,8-10,16,25H,1-2,5,7H2,(H,27,29,30);1,4-5,8-10,14,24,28H,2-3,6-7H2,(H,26,29,30)/b16-11+;14-6+;12-6+;12-5+
• InChIKey: MARZQHQBBRDRDS-QJXIUBFFSA-N
• XLogP: 11.16
• TPSA: 415.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.06
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

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 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 159511893) is 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is N#Cc1ccc(Cl)c(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cc(F)cc(Cl)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(-n5cccn5)cc4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(O)cc4Cl)nc23)C(=O)N1.

What is the InChIKey of 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is MARZQHQBBRDRDS-QJXIUBFFSA-N. The full InChI is InChI=1S/C24H21N7O2.C22H17ClN6O2.C21H17ClFN5O2.C21H18ClN5O3/c32-22-12-16(24(33)29-22)11-17-14-26-31-21(27-18-4-5-18)13-19(28-23(17)31)10-15-2-6-20(7-3-15)30-9-1-8-25-30;23-18-4-1-12(10-24)5-13(18)7-17-9-19(26-16-2-3-16)29-21(27-17)15(11-25-29)6-14-8-20(30)28-22(14)31;22-14-3-11(4-15(23)8-14)5-17-9-18(25-16-1-2-16)28-20(26-17)13(10-24-28)6-12-7-19(29)27-21(12)30;22-17-9-16(28)4-1-11(17)6-15-8-18(24-14-2-3-14)27-20(25-15)13(10-23-27)5-12-7-19(29)26-21(12)30/h1-3,6-9,11,13-14,18,27H,4-5,10,12H2,(H,29,32,33);1,4-6,9,11,16,26H,2-3,7-8H2,(H,28,30,31);3-4,6,8-10,16,25H,1-2,5,7H2,(H,27,29,30);1,4-5,8-10,14,24,28H,2-3,6-7H2,(H,26,29,30)/b16-11+;14-6+;12-6+;12-5+.

What are the key properties of 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1722.06 g/mol, XLogP of 11.16, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(3E)-3-[[5-[(3-chloro-5-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[5-[(2-chloro-4-hydroxyphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 159511893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).