tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate

C16H24BrN5O3 — CID 129255340

IUPACtert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(Br)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C16H24BrN5O3/c1-15(2,3)25-14(24)21-5-4-16(8-21)6-9(7-16)22-12(18)10(13(19)23)11(17)20-22/h9H,4-8,18H2,1-3H3,(H2,19,23)
InChIKeyLALMCGDNAKYODX-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255340) has the molecular formula C16H24BrN5O3 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID129255340
Molecular FormulaC16H24BrN5O3
Molecular Weight414.30 g/mol
Exact Mass413.11
IUPAC Nametert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3nc(Br)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C16H24BrN5O3/c1-15(2,3)25-14(24)21-5-4-16(8-21)6-9(7-16)22-12(18)10(13(19)23)11(17)20-22/h9H,4-8,18H2,1-3H3,(H2,19,23)
InChIKeyLALMCGDNAKYODX-UHFFFAOYSA-N
XLogP2.29
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 118283604
Tert-butyl 4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 123427083
Tert-butyl 2-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 129255277
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(methylamino)-1H-pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 132352812
Tert-butyl 5-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azocane-1-carboxylate
CID 134228318
tert-butyl (S)-3-(5-amino-3-bromo-4-carbamoyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734878
Tert-butyl 3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734879
Tert-butyl 2-[5-amino-3-bromo-4-[(methylideneamino)methyl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 152977216
tert-butyl (4S)-4-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)azepane-1-carboxylate
CID 155479557
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162381768
Tert-butyl 3-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 175411098
tert-butyl (3R)-3-[3-bromo-4-carbamoyl-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 132352813

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (CID 129255340) is tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(Br)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is LALMCGDNAKYODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN5O3/c1-15(2,3)25-14(24)21-5-4-16(8-21)6-9(7-16)22-12(18)10(13(19)23)11(17)20-22/h9H,4-8,18H2,1-3H3,(H2,19,23).
What are the key properties of tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 414.30 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 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).