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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C43H44Cl2N10O7 — CID 157350089

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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 157350089) has the molecular formula C43H44Cl2N10O7 and a molecular weight of 883.79 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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 157350089
• Molecular Formula: C43H44Cl2N10O7
• Molecular Weight: 883.79 g/mol
• Exact Mass: 882.28
• 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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)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.COc1cccc(Nc2cc(CCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl
• InChI: InChI=1S/C23H22ClN5O3.C20H22ClN5O4/c1-32-18-4-2-3-17(21(18)24)26-19-11-16(8-7-13-5-6-13)29-22(27-19)15(12-25-29)9-14-10-20(30)28-23(14)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/h2-4,9,11-13H,5-8,10H2,1H3,(H,26,27)(H,28,30,31);6,8-9,11H,4-5,7,10H2,1-3H3,(H,24,27,28)/b14-9+;12-6+
• InChIKey: BHKSIPJQVLEDRM-JYVPMWQDSA-N
• XLogP: 6.87
• TPSA: 203.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.79
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 157350089) 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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)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.COc1cccc(Nc2cc(CCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl.

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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is BHKSIPJQVLEDRM-JYVPMWQDSA-N. The full InChI is InChI=1S/C23H22ClN5O3.C20H22ClN5O4/c1-32-18-4-2-3-17(21(18)24)26-19-11-16(8-7-13-5-6-13)29-22(27-19)15(12-25-29)9-14-10-20(30)28-23(14)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/h2-4,9,11-13H,5-8,10H2,1H3,(H,26,27)(H,28,30,31);6,8-9,11H,4-5,7,10H2,1-3H3,(H,24,27,28)/b14-9+;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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 883.79 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 157350089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).