tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C15H22BrN5O3 — CID 118283604

IUPACtert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C15H22BrN5O3/c1-14(2,3)24-13(23)20-6-15(7-20)4-8(5-15)21-11(17)9(12(18)22)10(16)19-21/h8H,4-7,17H2,1-3H3,(H2,18,22)
InChIKeyIHWSWXZUKMVOSN-UHFFFAOYSA-N
MW400.28 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 118283604) has the molecular formula C15H22BrN5O3 and a molecular weight of 400.28 g/mol. Its IUPAC name is tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID118283604
Molecular FormulaC15H22BrN5O3
Molecular Weight400.28 g/mol
Exact Mass399.09
IUPAC Nametert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C15H22BrN5O3/c1-14(2,3)24-13(23)20-6-15(7-20)4-8(5-15)21-11(17)9(12(18)22)10(16)19-21/h8H,4-7,17H2,1-3H3,(H2,18,22)
InChIKeyIHWSWXZUKMVOSN-UHFFFAOYSA-N
XLogP1.90
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 123427083
Tert-butyl 2-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 129255340
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 (2-((5-amino-3-bromo-4-cyano-1H-pyrazol-1-yl)methyl)cyclobutyl)(methyl)carbamate
CID 177927738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 118283604) is tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IHWSWXZUKMVOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5O3/c1-14(2,3)24-13(23)20-6-15(7-20)4-8(5-15)21-11(17)9(12(18)22)10(16)19-21/h8H,4-7,17H2,1-3H3,(H2,18,22).
What are the key properties of tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 400.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 118283604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).