tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate

C15H22BrN5O3 — CID 162380737

About tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162380737) has the molecular formula C15H22BrN5O3 and a molecular weight of 400.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 162380737
• Molecular Formula: C15H22BrN5O3
• Molecular Weight: 400.28 g/mol
• Exact Mass: 399.09
• IUPAC Name: tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2NCCO)C1
• InChI: InChI=1S/C15H22BrN5O3/c1-15(2,3)24-14(23)20-6-4-10(9-20)21-13(18-5-7-22)11(8-17)12(16)19-21/h10,18,22H,4-7,9H2,1-3H3/t10-/m0/s1
• InChIKey: OEOKGVOOZODGBZ-JTQLQIEISA-N
• XLogP: 2.10
• TPSA: 103.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.28
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162380737) is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2NCCO)C1.

What is the InChIKey of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is OEOKGVOOZODGBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22BrN5O3/c1-15(2,3)24-14(23)20-6-4-10(9-20)21-13(18-5-7-22)11(8-17)12(16)19-21/h10,18,22H,4-7,9H2,1-3H3/t10-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 400.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).