6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane

C21H38BrN3O3 — CID 156792335

IUPAC6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane
SMILESC.CC.CC(=O)c1nn(C2CC3(C2)CN(C=O)C3)c(C)c1Br.COC(C)(C)C
InChIInChI=1S/C13H16BrN3O2.C5H12O.C2H6.CH4/c1-8-11(14)12(9(2)19)15-17(8)10-3-13(4-10)5-16(6-13)7-18;1-5(2,3)6-4;1-2;/h7,10H,3-6H2,1-2H3;1-4H3;1-2H3;1H4
InChIKeyVZGFCORICDUVFL-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.04
Rot. Bonds3

About 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane

6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane (PubChem CID 156792335) has the molecular formula C21H38BrN3O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane
PubChem CID156792335
Molecular FormulaC21H38BrN3O3
Molecular Weight460.46 g/mol
Exact Mass459.21
IUPAC Name6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane
SMILESC.CC.CC(=O)c1nn(C2CC3(C2)CN(C=O)C3)c(C)c1Br.COC(C)(C)C
InChIInChI=1S/C13H16BrN3O2.C5H12O.C2H6.CH4/c1-8-11(14)12(9(2)19)15-17(8)10-3-13(4-10)5-16(6-13)7-18;1-5(2,3)6-4;1-2;/h7,10H,3-6H2,1-2H3;1-4H3;1-2H3;1H4
InChIKeyVZGFCORICDUVFL-UHFFFAOYSA-N
XLogP5.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane?
The IUPAC name of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane (CID 156792335) is 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane.
What is the SMILES notation for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane?
The canonical SMILES for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane is C.CC.CC(=O)c1nn(C2CC3(C2)CN(C=O)C3)c(C)c1Br.COC(C)(C)C.
What is the InChIKey of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane?
The InChIKey is VZGFCORICDUVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2.C5H12O.C2H6.CH4/c1-8-11(14)12(9(2)19)15-17(8)10-3-13(4-10)5-16(6-13)7-18;1-5(2,3)6-4;1-2;/h7,10H,3-6H2,1-2H3;1-4H3;1-2H3;1H4.
What are the key properties of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane?
6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane has a molecular weight of 460.46 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane is sourced from PubChem (CID 156792335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).