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

C15H22BrN3O2 — CID 172813263

IUPACbutyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(CC(n3nc(Br)cc3C)C2)C1
InChIInChI=1S/C15H22BrN3O2/c1-3-4-5-21-14(20)18-9-15(10-18)7-12(8-15)19-11(2)6-13(16)17-19/h6,12H,3-5,7-10H2,1-2H3
InChIKeySLYIHYQNHNKEDZ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.53
Rot. Bonds4

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

butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 172813263) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID172813263
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Namebutyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(CC(n3nc(Br)cc3C)C2)C1
InChIInChI=1S/C15H22BrN3O2/c1-3-4-5-21-14(20)18-9-15(10-18)7-12(8-15)19-11(2)6-13(16)17-19/h6,12H,3-5,7-10H2,1-2H3
InChIKeySLYIHYQNHNKEDZ-UHFFFAOYSA-N
XLogP3.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.53
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-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 172813263) is butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CCCCOC(=O)N1CC2(CC(n3nc(Br)cc3C)C2)C1.
What is the InChIKey of butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is SLYIHYQNHNKEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-3-4-5-21-14(20)18-9-15(10-18)7-12(8-15)19-11(2)6-13(16)17-19/h6,12H,3-5,7-10H2,1-2H3.
What are the key properties of butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(3-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 172813263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).