tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C19H28BrN5O4 — CID 162380656

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

tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162380656) has the molecular formula C19H28BrN5O4 and a molecular weight of 470.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 162380656
• Molecular Formula: C19H28BrN5O4
• Molecular Weight: 470.37 g/mol
• Exact Mass: 469.13
• IUPAC Name: tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: CN(C(=O)OC(C)(C)C)c1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C19H28BrN5O4/c1-18(2,3)28-16(26)23(7)15-13(10-21)14(20)22-25(15)12-8-9-24(11-12)17(27)29-19(4,5)6/h12H,8-9,11H2,1-7H3/t12-/m0/s1
• InChIKey: JPWNHVLOFPOPOW-LBPRGKRZSA-N
• XLogP: 4.07
• TPSA: 100.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.37
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162380656) is tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is CN(C(=O)OC(C)(C)C)c1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1.

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

The InChIKey is JPWNHVLOFPOPOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H28BrN5O4/c1-18(2,3)28-16(26)23(7)15-13(10-21)14(20)22-25(15)12-8-9-24(11-12)17(27)29-19(4,5)6/h12H,8-9,11H2,1-7H3/t12-/m0/s1.

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

tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 470.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).