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

C15H24BrN5O3 — CID 155479557

IUPACtert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2nc(Br)c(C(N)=O)c2N)CC1
InChIInChI=1S/C15H24BrN5O3/c1-15(2,3)24-14(23)20-7-4-5-9(6-8-20)21-12(17)10(13(18)22)11(16)19-21/h9H,4-8,17H2,1-3H3,(H2,18,22)/t9-/m0/s1
InChIKeyUUHYCUKBVSXCDP-VIFPVBQESA-N
MW402.29 g/mol
LogP2.29
Rot. Bonds2

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

tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate (PubChem CID 155479557) has the molecular formula C15H24BrN5O3 and a molecular weight of 402.29 g/mol. Its IUPAC name is tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate
PubChem CID155479557
Molecular FormulaC15H24BrN5O3
Molecular Weight402.29 g/mol
Exact Mass401.11
IUPAC Nametert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2nc(Br)c(C(N)=O)c2N)CC1
InChIInChI=1S/C15H24BrN5O3/c1-15(2,3)24-14(23)20-7-4-5-9(6-8-20)21-12(17)10(13(18)22)11(16)19-21/h9H,4-8,17H2,1-3H3,(H2,18,22)/t9-/m0/s1
InChIKeyUUHYCUKBVSXCDP-VIFPVBQESA-N
XLogP2.29
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate (CID 155479557) is tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](n2nc(Br)c(C(N)=O)c2N)CC1.
What is the InChIKey of tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate?
The InChIKey is UUHYCUKBVSXCDP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H24BrN5O3/c1-15(2,3)24-14(23)20-7-4-5-9(6-8-20)21-12(17)10(13(18)22)11(16)19-21/h9H,4-8,17H2,1-3H3,(H2,18,22)/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate?
tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate has a molecular weight of 402.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 155479557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).