tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

C19H23BrN4O3 — CID 112532518

About tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 112532518) has the molecular formula C19H23BrN4O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
• PubChem CID: 112532518
• Molecular Formula: C19H23BrN4O3
• Molecular Weight: 435.32 g/mol
• Exact Mass: 434.10
• IUPAC Name: tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(nn(C(=O)Cc3cccc(Br)c3)c2N)C1
• InChI: InChI=1S/C19H23BrN4O3/c1-19(2,3)27-18(26)23-8-7-14-15(11-23)22-24(17(14)21)16(25)10-12-5-4-6-13(20)9-12/h4-6,9H,7-8,10-11,21H2,1-3H3
• InChIKey: LEXOESNSBBGBSJ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.32
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (CID 112532518) is tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nn(C(=O)Cc3cccc(Br)c3)c2N)C1.

What is the InChIKey of tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The InChIKey is LEXOESNSBBGBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3/c1-19(2,3)27-18(26)23-8-7-14-15(11-23)22-24(17(14)21)16(25)10-12-5-4-6-13(20)9-12/h4-6,9H,7-8,10-11,21H2,1-3H3.

What are the key properties of tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?

tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 435.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 112532518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).