3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C21H27N5O2 — CID 31559652

IUPAC3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCCNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H27N5O2/c27-19-21(9-4-5-10-21)24-20(28)26(19)12-6-11-22-13-18-14-23-25(16-18)15-17-7-2-1-3-8-17/h1-3,7-8,14,16,22H,4-6,9-13,15H2,(H,24,28)
InChIKeyWFFYBQYKJSJNNX-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.28
Rot. Bonds8

About 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 31559652) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID31559652
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCCNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H27N5O2/c27-19-21(9-4-5-10-21)24-20(28)26(19)12-6-11-22-13-18-14-23-25(16-18)15-17-7-2-1-3-8-17/h1-3,7-8,14,16,22H,4-6,9-13,15H2,(H,24,28)
InChIKeyWFFYBQYKJSJNNX-UHFFFAOYSA-N
XLogP2.28
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 31559652) is 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1CCCNCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is WFFYBQYKJSJNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-19-21(9-4-5-10-21)24-20(28)26(19)12-6-11-22-13-18-14-23-25(16-18)15-17-7-2-1-3-8-17/h1-3,7-8,14,16,22H,4-6,9-13,15H2,(H,24,28).
What are the key properties of 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 381.48 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 31559652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).