tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C14H19Br2N3O2 — CID 156792198

IUPACtert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)cc3Br)C2)C1
InChIInChI=1S/C14H19Br2N3O2/c1-13(2,3)21-12(20)18-7-14(8-18)5-9(6-14)19-11(16)4-10(15)17-19/h4,9H,5-8H2,1-3H3
InChIKeyNUBBIYBCMAWXNM-UHFFFAOYSA-N
MW421.13 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 156792198) has the molecular formula C14H19Br2N3O2 and a molecular weight of 421.13 g/mol. Its IUPAC name is tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID156792198
Molecular FormulaC14H19Br2N3O2
Molecular Weight421.13 g/mol
Exact Mass418.98
IUPAC Nametert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)cc3Br)C2)C1
InChIInChI=1S/C14H19Br2N3O2/c1-13(2,3)21-12(20)18-7-14(8-18)5-9(6-14)19-11(16)4-10(15)17-19/h4,9H,5-8H2,1-3H3
InChIKeyNUBBIYBCMAWXNM-UHFFFAOYSA-N
XLogP3.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-(3-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate
CID 163425669
Tert-butyl 4-(3,5-dibromopyrazol-1-yl)piperidine-1-carboxylate
CID 156512513
Tert-butyl 6-(3-bromo-5-methyl-1H-pyrazol-1-YL)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792188
Tert-butyl 6-(3-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543607
Tert-butyl 3-(3,5-dibromopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 168965652
Tert-butyl 4-(3,5-dibromopyrazol-1-yl)-1-methylpiperidin-1-ium-1-carboxylate
CID 170048154
Tert-butyl 6-(3,4-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 172487196
Butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 172813263
Butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 172837237
6-(3,5-Dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 175326379
Tert-butyl 3-(3,5-dibromopyrazol-1-yl)piperidine-1-carboxylate
CID 176254969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 156792198) is tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3nc(Br)cc3Br)C2)C1.
What is the InChIKey of tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is NUBBIYBCMAWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N3O2/c1-13(2,3)21-12(20)18-7-14(8-18)5-9(6-14)19-11(16)4-10(15)17-19/h4,9H,5-8H2,1-3H3.
What are the key properties of tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 421.13 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 156792198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).