tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C85H81ClF5N23O10 — CID 158308222

About tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158308222) has the molecular formula C85H81ClF5N23O10 and a molecular weight of 1715.18 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158308222
• Molecular Formula: C85H81ClF5N23O10
• Molecular Weight: 1715.18 g/mol
• Exact Mass: 1713.61
• IUPAC Name: tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12.Cc1cccc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cc(F)cc(F)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cccc(C(F)(F)F)c4)nc23)C(=O)N1
• InChI: InChI=1S/C22H19F3N6O2.C22H22N6O2.C21H18F2N6O2.C20H22ClN5O4/c23-22(24,25)15-2-1-3-16(8-15)28-17-9-18(26-10-12-4-5-12)31-20(29-17)14(11-27-31)6-13-7-19(32)30-21(13)33;1-13-3-2-4-17(7-13)25-18-10-19(23-11-14-5-6-14)28-21(26-18)16(12-24-28)8-15-9-20(29)27-22(15)30;22-14-5-15(23)7-16(6-14)26-17-8-18(24-9-11-1-2-11)29-20(27-17)13(10-25-29)3-12-4-19(30)28-21(12)31;1-20(2,3)30-19(29)25(10-11-4-5-11)16-8-14(21)23-17-13(9-22-26(16)17)6-12-7-15(27)24-18(12)28/h1-3,6,8-9,11-12,26H,4-5,7,10H2,(H,28,29)(H,30,32,33);2-4,7-8,10,12,14,23H,5-6,9,11H2,1H3,(H,25,26)(H,27,29,30);3,5-8,10-11,24H,1-2,4,9H2,(H,26,27)(H,28,30,31);6,8-9,11H,4-5,7,10H2,1-3H3,(H,24,27,28)/b13-6+;15-8+;12-3+;12-6+
• InChIKey: GNIXQKLXRCWOIA-FDGOCANKSA-N
• XLogP: 12.74
• TPSA: 407.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.18
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	10
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 tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 158308222) is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12.Cc1cccc(Nc2cc(NCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cc(F)cc(F)c4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cccc(C(F)(F)F)c4)nc23)C(=O)N1.

What is the InChIKey of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is GNIXQKLXRCWOIA-FDGOCANKSA-N. The full InChI is InChI=1S/C22H19F3N6O2.C22H22N6O2.C21H18F2N6O2.C20H22ClN5O4/c23-22(24,25)15-2-1-3-16(8-15)28-17-9-18(26-10-12-4-5-12)31-20(29-17)14(11-27-31)6-13-7-19(32)30-21(13)33;1-13-3-2-4-17(7-13)25-18-10-19(23-11-14-5-6-14)28-21(26-18)16(12-24-28)8-15-9-20(29)27-22(15)30;22-14-5-15(23)7-16(6-14)26-17-8-18(24-9-11-1-2-11)29-20(27-17)13(10-25-29)3-12-4-19(30)28-21(12)31;1-20(2,3)30-19(29)25(10-11-4-5-11)16-8-14(21)23-17-13(9-22-26(16)17)6-12-7-15(27)24-18(12)28/h1-3,6,8-9,11-12,26H,4-5,7,10H2,(H,28,29)(H,30,32,33);2-4,7-8,10,12,14,23H,5-6,9,11H2,1H3,(H,25,26)(H,27,29,30);3,5-8,10-11,24H,1-2,4,9H2,(H,26,27)(H,28,30,31);6,8-9,11H,4-5,7,10H2,1-3H3,(H,24,27,28)/b13-6+;15-8+;12-3+;12-6+.

What are the key properties of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1715.18 g/mol, XLogP of 12.74, 22 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-(3-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylmethylamino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158308222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).