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

C13H20BrN5O3 — CID 138734878

IUPACtert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2N)C1
InChIInChI=1S/C13H20BrN5O3/c1-13(2,3)22-12(21)18-5-4-7(6-18)19-10(15)8(11(16)20)9(14)17-19/h7H,4-6,15H2,1-3H3,(H2,16,20)/t7-/m0/s1
InChIKeyKSSMFYNBVVFIKW-ZETCQYMHSA-N
MW374.24 g/mol
LogP1.51
Rot. Bonds2

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

tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 138734878) has the molecular formula C13H20BrN5O3 and a molecular weight of 374.24 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID138734878
Molecular FormulaC13H20BrN5O3
Molecular Weight374.24 g/mol
Exact Mass373.07
IUPAC Nametert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2N)C1
InChIInChI=1S/C13H20BrN5O3/c1-13(2,3)22-12(21)18-5-4-7(6-18)19-10(15)8(11(16)20)9(14)17-19/h7H,4-6,15H2,1-3H3,(H2,16,20)/t7-/m0/s1
InChIKeyKSSMFYNBVVFIKW-ZETCQYMHSA-N
XLogP1.51
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate (CID 138734878) is tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2N)C1.
What is the InChIKey of tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is KSSMFYNBVVFIKW-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H20BrN5O3/c1-13(2,3)22-12(21)18-5-4-7(6-18)19-10(15)8(11(16)20)9(14)17-19/h7H,4-6,15H2,1-3H3,(H2,16,20)/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 374.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 138734878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).