tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C20H23N7O4 — CID 58506806

About tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 58506806) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58506806
• Molecular Formula: C20H23N7O4
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.18
• IUPAC Name: tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc([N+](=O)[O-])cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C20H23N7O4/c1-20(2,3)31-19(28)25-9-8-14(10-25)26-18-15(17(21)22-11-23-18)16(24-26)12-4-6-13(7-5-12)27(29)30/h4-7,11,14H,8-10H2,1-3H3,(H2,21,22,23)/t14-/m0/s1
• InChIKey: LBZUNRCHGRYDMM-AWEZNQCLSA-N
• XLogP: 3.17
• TPSA: 142.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 58506806) is tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc([N+](=O)[O-])cc3)c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is LBZUNRCHGRYDMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N7O4/c1-20(2,3)31-19(28)25-9-8-14(10-25)26-18-15(17(21)22-11-23-18)16(24-26)12-4-6-13(7-5-12)27(29)30/h4-7,11,14H,8-10H2,1-3H3,(H2,21,22,23)/t14-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 425.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58506806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).