tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C18H28BrN5O4 — CID 162381076

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

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162381076) has the molecular formula C18H28BrN5O4 and a molecular weight of 458.36 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 162381076
• Molecular Formula: C18H28BrN5O4
• Molecular Weight: 458.36 g/mol
• Exact Mass: 457.13
• IUPAC Name: tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COCCNc1c(C#N)c(Br)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C18H28BrN5O4/c1-18(2,3)28-17(25)23-10-12(8-13(23)11-27-5)24-16(21-6-7-26-4)14(9-20)15(19)22-24/h12-13,21H,6-8,10-11H2,1-5H3/t12-,13+/m0/s1
• InChIKey: JYLSDURWWJNRRX-QWHCGFSZSA-N
• XLogP: 2.77
• TPSA: 101.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.36
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162381076) is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COCCNc1c(C#N)c(Br)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1.

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

The InChIKey is JYLSDURWWJNRRX-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H28BrN5O4/c1-18(2,3)28-17(25)23-10-12(8-13(23)11-27-5)24-16(21-6-7-26-4)14(9-20)15(19)22-24/h12-13,21H,6-8,10-11H2,1-5H3/t12-,13+/m0/s1.

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

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).