tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C19H26BrN3O4 — CID 156512520

IUPACtert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(=O)CC(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br
InChIInChI=1S/C19H26BrN3O4/c1-11(24)6-14(25)16-15(20)12(2)23(21-16)13-7-19(8-13)9-22(10-19)17(26)27-18(3,4)5/h13H,6-10H2,1-5H3
InChIKeyMHOWGGDUXIRNPY-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.69
Rot. Bonds4

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

tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 156512520) has the molecular formula C19H26BrN3O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID156512520
Molecular FormulaC19H26BrN3O4
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC Nametert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(=O)CC(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br
InChIInChI=1S/C19H26BrN3O4/c1-11(24)6-14(25)16-15(20)12(2)23(21-16)13-7-19(8-13)9-22(10-19)17(26)27-18(3,4)5/h13H,6-10H2,1-5H3
InChIKeyMHOWGGDUXIRNPY-UHFFFAOYSA-N
XLogP3.69
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 156512520) is tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(=O)CC(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C)c1Br.
What is the InChIKey of tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is MHOWGGDUXIRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O4/c1-11(24)6-14(25)16-15(20)12(2)23(21-16)13-7-19(8-13)9-22(10-19)17(26)27-18(3,4)5/h13H,6-10H2,1-5H3.
What are the key properties of tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 156512520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).