9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione

C12H14N4O3 — CID 112599344

IUPAC9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
SMILESCn1cc(N2C(=O)NC(=O)C3(CCCC3)C2=O)cn1
InChIInChI=1S/C12H14N4O3/c1-15-7-8(6-13-15)16-10(18)12(4-2-3-5-12)9(17)14-11(16)19/h6-7H,2-5H2,1H3,(H,14,17,19)
InChIKeyVYINJFABKQNMIE-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.56
Rot. Bonds1

About 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione

9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione (PubChem CID 112599344) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
PubChem CID112599344
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
SMILESCn1cc(N2C(=O)NC(=O)C3(CCCC3)C2=O)cn1
InChIInChI=1S/C12H14N4O3/c1-15-7-8(6-13-15)16-10(18)12(4-2-3-5-12)9(17)14-11(16)19/h6-7H,2-5H2,1H3,(H,14,17,19)
InChIKeyVYINJFABKQNMIE-UHFFFAOYSA-N
XLogP0.56
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
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-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione (CID 112599344) is 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione is Cn1cc(N2C(=O)NC(=O)C3(CCCC3)C2=O)cn1.
What is the InChIKey of 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is VYINJFABKQNMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-7-8(6-13-15)16-10(18)12(4-2-3-5-12)9(17)14-11(16)19/h6-7H,2-5H2,1H3,(H,14,17,19).
What are the key properties of 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione?
9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 262.27 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrazol-4-yl)-7,9-diazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 112599344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).