9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione

C13H17N5O3 — CID 102801969

IUPAC9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(C)cc1C(=O)N1CCCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C13H17N5O3/c1-8-9(6-17(2)16-8)10(19)18-5-3-4-13(7-18)11(20)14-12(21)15-13/h6H,3-5,7H2,1-2H3,(H2,14,15,20,21)
InChIKeyVCPMKFMZGJSHND-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.46
Rot. Bonds1

About 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 102801969) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID102801969
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(C)cc1C(=O)N1CCCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C13H17N5O3/c1-8-9(6-17(2)16-8)10(19)18-5-3-4-13(7-18)11(20)14-12(21)15-13/h6H,3-5,7H2,1-2H3,(H2,14,15,20,21)
InChIKeyVCPMKFMZGJSHND-UHFFFAOYSA-N
XLogP-0.46
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 102801969) is 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione is Cc1nn(C)cc1C(=O)N1CCCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VCPMKFMZGJSHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-8-9(6-17(2)16-8)10(19)18-5-3-4-13(7-18)11(20)14-12(21)15-13/h6H,3-5,7H2,1-2H3,(H2,14,15,20,21).
What are the key properties of 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione?
9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 291.31 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dimethylpyrazole-4-carbonyl)-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 102801969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).