tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate

C15H20Br2N4O3 — CID 162381121

IUPACtert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1CC(n2nc(Br)c(C#N)c2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20Br2N4O3/c1-15(2,3)24-14(22)20-7-9(5-10(20)8-23-4)21-13(17)11(6-18)12(16)19-21/h9-10H,5,7-8H2,1-4H3/t9?,10-/m1/s1
InChIKeyURPRWNCFHNWHHM-QVDQXJPCSA-N
MW464.16 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162381121) has the molecular formula C15H20Br2N4O3 and a molecular weight of 464.16 g/mol. Its IUPAC name is tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162381121
Molecular FormulaC15H20Br2N4O3
Molecular Weight464.16 g/mol
Exact Mass461.99
IUPAC Nametert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1CC(n2nc(Br)c(C#N)c2Br)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20Br2N4O3/c1-15(2,3)24-14(22)20-7-9(5-10(20)8-23-4)21-13(17)11(6-18)12(16)19-21/h9-10H,5,7-8H2,1-4H3/t9?,10-/m1/s1
InChIKeyURPRWNCFHNWHHM-QVDQXJPCSA-N
XLogP3.48
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.16
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
tert-butyl (2R,4S)-4-(3-bromo-4-cyano-5-formamidopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380619
tert-butyl (2S,4S)-4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381102
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidine-1-carboxylate
CID 164780131
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381012
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380991
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381998
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 174150857
tert-butyl (2R,4S)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382313

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162381121) is tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1CC(n2nc(Br)c(C#N)c2Br)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is URPRWNCFHNWHHM-QVDQXJPCSA-N. The full InChI is InChI=1S/C15H20Br2N4O3/c1-15(2,3)24-14(22)20-7-9(5-10(20)8-23-4)21-13(17)11(6-18)12(16)19-21/h9-10H,5,7-8H2,1-4H3/t9?,10-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 464.16 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).