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

C21H32BrN5O5 — CID 175411020

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

tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 175411020) has the molecular formula C21H32BrN5O5 and a molecular weight of 514.42 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 175411020
• Molecular Formula: C21H32BrN5O5
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.16
• IUPAC Name: tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COCC1CC(n2nc(Br)c(C#N)c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H32BrN5O5/c1-20(2,3)31-18(28)25(7)17-15(10-23)16(22)24-27(17)13-9-14(12-30-8)26(11-13)19(29)32-21(4,5)6/h13-14H,9,11-12H2,1-8H3
• InChIKey: BFGZTJXXAMSDRM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 109.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 175411020) is tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COCC1CC(n2nc(Br)c(C#N)c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C.

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

The InChIKey is BFGZTJXXAMSDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN5O5/c1-20(2,3)31-18(28)25(7)17-15(10-23)16(22)24-27(17)13-9-14(12-30-8)26(11-13)19(29)32-21(4,5)6/h13-14H,9,11-12H2,1-8H3.

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

tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 514.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175411020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).