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

C14H19Br2N3O2 — CID 172837237

IUPACbutyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(CC(n3nc(Br)cc3Br)C2)C1
InChIInChI=1S/C14H19Br2N3O2/c1-2-3-4-21-13(20)18-8-14(9-18)6-10(7-14)19-12(16)5-11(15)17-19/h5,10H,2-4,6-9H2,1H3
InChIKeyWHUQYCSYYHNSOI-UHFFFAOYSA-N
MW421.13 g/mol
LogP3.98
Rot. Bonds4

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

butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 172837237) has the molecular formula C14H19Br2N3O2 and a molecular weight of 421.13 g/mol. Its IUPAC name is butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID172837237
Molecular FormulaC14H19Br2N3O2
Molecular Weight421.13 g/mol
Exact Mass418.98
IUPAC Namebutyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(CC(n3nc(Br)cc3Br)C2)C1
InChIInChI=1S/C14H19Br2N3O2/c1-2-3-4-21-13(20)18-8-14(9-18)6-10(7-14)19-12(16)5-11(15)17-19/h5,10H,2-4,6-9H2,1H3
InChIKeyWHUQYCSYYHNSOI-UHFFFAOYSA-N
XLogP3.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 172837237) is butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CCCCOC(=O)N1CC2(CC(n3nc(Br)cc3Br)C2)C1.
What is the InChIKey of butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is WHUQYCSYYHNSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N3O2/c1-2-3-4-21-13(20)18-8-14(9-18)6-10(7-14)19-12(16)5-11(15)17-19/h5,10H,2-4,6-9H2,1H3.
What are the key properties of butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
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, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(3,5-dibromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 172837237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).