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

C19H29BrN6O3 — CID 162381687

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

tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162381687) has the molecular formula C19H29BrN6O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 162381687
• Molecular Formula: C19H29BrN6O3
• Molecular Weight: 469.38 g/mol
• Exact Mass: 468.15
• IUPAC Name: tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2NCCN2CCOCC2)C1
• InChI: InChI=1S/C19H29BrN6O3/c1-19(2,3)29-18(27)25-6-4-14(13-25)26-17(15(12-21)16(20)23-26)22-5-7-24-8-10-28-11-9-24/h14,22H,4-11,13H2,1-3H3/t14-/m0/s1
• InChIKey: WIRAEVQDLKLEIA-AWEZNQCLSA-N
• XLogP: 2.44
• TPSA: 95.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.38
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162381687) is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2NCCN2CCOCC2)C1.

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

The InChIKey is WIRAEVQDLKLEIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29BrN6O3/c1-19(2,3)29-18(27)25-6-4-14(13-25)26-17(15(12-21)16(20)23-26)22-5-7-24-8-10-28-11-9-24/h14,22H,4-11,13H2,1-3H3/t14-/m0/s1.

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

tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).