(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C88H79ClF4N20O8 — CID 157179003

About (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 157179003) has the molecular formula C88H79ClF4N20O8 and a molecular weight of 1656.18 g/mol. Its IUPAC name is (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 157179003
• Molecular Formula: C88H79ClF4N20O8
• Molecular Weight: 1656.18 g/mol
• Exact Mass: 1654.60
• IUPAC Name: (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F.Cc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)ccc1F.Cc1ccc(F)c(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.Cc1cccc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1F
• InChI: InChI=1S/C22H19ClFN5O2.3C22H20FN5O2/c1-11-4-12(17(23)9-18(11)24)6-16-8-19(26-15-2-3-15)29-21(27-16)14(10-25-29)5-13-7-20(30)28-22(13)31;1-12-6-13(2-5-18(12)23)7-17-10-19(25-16-3-4-16)28-21(26-17)15(11-24-28)8-14-9-20(29)27-22(14)30;1-12-2-5-18(23)13(6-12)8-17-10-19(25-16-3-4-16)28-21(26-17)15(11-24-28)7-14-9-20(29)27-22(14)30;1-12-3-2-4-13(20(12)23)8-17-10-18(25-16-5-6-16)28-21(26-17)15(11-24-28)7-14-9-19(29)27-22(14)30/h4-5,8-10,15,26H,2-3,6-7H2,1H3,(H,28,30,31);2,5-6,8,10-11,16,25H,3-4,7,9H2,1H3,(H,27,29,30);2,5-7,10-11,16,25H,3-4,8-9H2,1H3,(H,27,29,30);2-4,7,10-11,16,25H,5-6,8-9H2,1H3,(H,27,29,30)/b13-5+;14-8+;2*14-7+
• InChIKey: AOIVGMJGBASCPL-RTPKITHESA-N
• XLogP: 11.74
• TPSA: 353.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.18
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 157179003) is (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F.Cc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)ccc1F.Cc1ccc(F)c(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.Cc1cccc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1F.

What is the InChIKey of (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is AOIVGMJGBASCPL-RTPKITHESA-N. The full InChI is InChI=1S/C22H19ClFN5O2.3C22H20FN5O2/c1-11-4-12(17(23)9-18(11)24)6-16-8-19(26-15-2-3-15)29-21(27-16)14(10-25-29)5-13-7-20(30)28-22(13)31;1-12-6-13(2-5-18(12)23)7-17-10-19(25-16-3-4-16)28-21(26-17)15(11-24-28)8-14-9-20(29)27-22(14)30;1-12-2-5-18(23)13(6-12)8-17-10-19(25-16-3-4-16)28-21(26-17)15(11-24-28)7-14-9-20(29)27-22(14)30;1-12-3-2-4-13(20(12)23)8-17-10-18(25-16-5-6-16)28-21(26-17)15(11-24-28)7-14-9-19(29)27-22(14)30/h4-5,8-10,15,26H,2-3,6-7H2,1H3,(H,28,30,31);2,5-6,8,10-11,16,25H,3-4,7,9H2,1H3,(H,27,29,30);2,5-7,10-11,16,25H,3-4,8-9H2,1H3,(H,27,29,30);2-4,7,10-11,16,25H,5-6,8-9H2,1H3,(H,27,29,30)/b13-5+;14-8+;2*14-7+.

What are the key properties of (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1656.18 g/mol, XLogP of 11.74, 20 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(2-fluoro-5-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 157179003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).