8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C14H18ClN5O3 — CID 56796265

IUPAC8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)c(C)c1Cl
InChIInChI=1S/C14H18ClN5O3/c1-8-11(15)9(2)20(18-8)7-10(21)19-5-3-14(4-6-19)12(22)16-13(23)17-14/h3-7H2,1-2H3,(H2,16,17,22,23)
InChIKeyREXYYKKCBKOWQT-UHFFFAOYSA-N
MW339.78 g/mol
LogP0.35
Rot. Bonds2

About 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 56796265) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID56796265
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)c(C)c1Cl
InChIInChI=1S/C14H18ClN5O3/c1-8-11(15)9(2)20(18-8)7-10(21)19-5-3-14(4-6-19)12(22)16-13(23)17-14/h3-7H2,1-2H3,(H2,16,17,22,23)
InChIKeyREXYYKKCBKOWQT-UHFFFAOYSA-N
XLogP0.35
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 50.35
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 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 56796265) is 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1nn(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)c(C)c1Cl.
What is the InChIKey of 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is REXYYKKCBKOWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-8-11(15)9(2)20(18-8)7-10(21)19-5-3-14(4-6-19)12(22)16-13(23)17-14/h3-7H2,1-2H3,(H2,16,17,22,23).
What are the key properties of 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 339.78 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 56796265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).