9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione

C13H16N4O3 — CID 115949050

IUPAC9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione
SMILESCn1ccc(CN2C(=O)NC(=O)C3(CCCC3)C2=O)n1
InChIInChI=1S/C13H16N4O3/c1-16-7-4-9(15-16)8-17-11(19)13(5-2-3-6-13)10(18)14-12(17)20/h4,7H,2-3,5-6,8H2,1H3,(H,14,18,20)
InChIKeyBOYSHDXSOJQEOT-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.56
Rot. Bonds2

About 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione

9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione (PubChem CID 115949050) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione
PubChem CID115949050
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione
SMILESCn1ccc(CN2C(=O)NC(=O)C3(CCCC3)C2=O)n1
InChIInChI=1S/C13H16N4O3/c1-16-7-4-9(15-16)8-17-11(19)13(5-2-3-6-13)10(18)14-12(17)20/h4,7H,2-3,5-6,8H2,1H3,(H,14,18,20)
InChIKeyBOYSHDXSOJQEOT-UHFFFAOYSA-N
XLogP0.56
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione (CID 115949050) is 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione is Cn1ccc(CN2C(=O)NC(=O)C3(CCCC3)C2=O)n1.
What is the InChIKey of 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is BOYSHDXSOJQEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-16-7-4-9(15-16)8-17-11(19)13(5-2-3-6-13)10(18)14-12(17)20/h4,7H,2-3,5-6,8H2,1H3,(H,14,18,20).
What are the key properties of 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione?
9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 276.30 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-3-yl)methyl]-7,9-diazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 115949050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).