7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione

C12H14N4O3 — CID 106040440

IUPAC7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCc1c(CN2C(=O)NC(=O)C3(CC3)C2=O)cnn1C
InChIInChI=1S/C12H14N4O3/c1-7-8(5-13-15(7)2)6-16-10(18)12(3-4-12)9(17)14-11(16)19/h5H,3-4,6H2,1-2H3,(H,14,17,19)
InChIKeyLVJOOLJQTJHDIP-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.09
Rot. Bonds2

About 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione

7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione (PubChem CID 106040440) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione.

Molecular Properties

Compound Name7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
PubChem CID106040440
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCc1c(CN2C(=O)NC(=O)C3(CC3)C2=O)cnn1C
InChIInChI=1S/C12H14N4O3/c1-7-8(5-13-15(7)2)6-16-10(18)12(3-4-12)9(17)14-11(16)19/h5H,3-4,6H2,1-2H3,(H,14,17,19)
InChIKeyLVJOOLJQTJHDIP-UHFFFAOYSA-N
XLogP0.09
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.09
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 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The IUPAC name of 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione (CID 106040440) is 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione.
What is the SMILES notation for 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The canonical SMILES for 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione is Cc1c(CN2C(=O)NC(=O)C3(CC3)C2=O)cnn1C.
What is the InChIKey of 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The InChIKey is LVJOOLJQTJHDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-8(5-13-15(7)2)6-16-10(18)12(3-4-12)9(17)14-11(16)19/h5H,3-4,6H2,1-2H3,(H,14,17,19).
What are the key properties of 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione has a molecular weight of 262.27 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione is sourced from PubChem (CID 106040440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).