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

C17H26BrN5O4 — CID 162380753

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

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162380753) has the molecular formula C17H26BrN5O4 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 162380753
• Molecular Formula: C17H26BrN5O4
• Molecular Weight: 444.33 g/mol
• Exact Mass: 443.12
• IUPAC Name: tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@H](n2nc(Br)c(C#N)c2NCCO)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26BrN5O4/c1-17(2,3)27-16(25)22-9-11(7-12(22)10-26-4)23-15(20-5-6-24)13(8-19)14(18)21-23/h11-12,20,24H,5-7,9-10H2,1-4H3/t11-,12+/m0/s1
• InChIKey: HYXJAQNCFXSKMD-NWDGAFQWSA-N
• XLogP: 2.12
• TPSA: 112.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.33
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162380753) is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-hydroxyethylamino)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-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@H](n2nc(Br)c(C#N)c2NCCO)CN1C(=O)OC(C)(C)C.

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

The InChIKey is HYXJAQNCFXSKMD-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H26BrN5O4/c1-17(2,3)27-16(25)22-9-11(7-12(22)10-26-4)23-15(20-5-6-24)13(8-19)14(18)21-23/h11-12,20,24H,5-7,9-10H2,1-4H3/t11-,12+/m0/s1.

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

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 444.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 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-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).