tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate

C13H18BrN5O2 — CID 138734850

IUPACtert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Br)c(C#N)c2N)C1
InChIInChI=1S/C13H18BrN5O2/c1-13(2,3)21-12(20)18-5-4-8(7-18)19-11(16)9(6-15)10(14)17-19/h8H,4-5,7,16H2,1-3H3
InChIKeyDEIQMWPGVXKFPX-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 138734850) has the molecular formula C13H18BrN5O2 and a molecular weight of 356.22 g/mol. Its IUPAC name is tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID138734850
Molecular FormulaC13H18BrN5O2
Molecular Weight356.22 g/mol
Exact Mass355.06
IUPAC Nametert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(Br)c(C#N)c2N)C1
InChIInChI=1S/C13H18BrN5O2/c1-13(2,3)21-12(20)18-5-4-8(7-18)19-11(16)9(6-15)10(14)17-19/h8H,4-5,7,16H2,1-3H3
InChIKeyDEIQMWPGVXKFPX-UHFFFAOYSA-N
XLogP2.28
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 (2S,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381536
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780084
tert-butyl (2S,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 164780120
Tert-butyl 4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411030
tert-butyl (2S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411031
Tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411107
tert-butyl (2S)-4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411110
Tert-butyl 3-(5-amino-4-cyano-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 58216879
Tert-butyl 6-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 118283603
Tert-butyl 4-(5-amino-3-bromo-4-cyanopyrazol-1-yl)piperidine-1-carboxylate
CID 123176090
Tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 129255277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate (CID 138734850) is tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(Br)c(C#N)c2N)C1.
What is the InChIKey of tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is DEIQMWPGVXKFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O2/c1-13(2,3)21-12(20)18-5-4-8(7-18)19-11(16)9(6-15)10(14)17-19/h8H,4-5,7,16H2,1-3H3.
What are the key properties of tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 138734850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).