9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C13H18FN5O2 — CID 146138702

IUPAC9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCCN(Cc3cnn(CCF)c3)C2)N1
InChIInChI=1S/C13H18FN5O2/c14-3-5-19-8-10(6-15-19)7-18-4-1-2-13(9-18)11(20)16-12(21)17-13/h6,8H,1-5,7,9H2,(H2,16,17,20,21)
InChIKeySIJVQWGLKCHDKS-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.03
Rot. Bonds4

About 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146138702) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID146138702
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCCN(Cc3cnn(CCF)c3)C2)N1
InChIInChI=1S/C13H18FN5O2/c14-3-5-19-8-10(6-15-19)7-18-4-1-2-13(9-18)11(20)16-12(21)17-13/h6,8H,1-5,7,9H2,(H2,16,17,20,21)
InChIKeySIJVQWGLKCHDKS-UHFFFAOYSA-N
XLogP0.03
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.03
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-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 146138702) is 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCCN(Cc3cnn(CCF)c3)C2)N1.
What is the InChIKey of 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SIJVQWGLKCHDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5O2/c14-3-5-19-8-10(6-15-19)7-18-4-1-2-13(9-18)11(20)16-12(21)17-13/h6,8H,1-5,7,9H2,(H2,16,17,20,21).
What are the key properties of 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 295.32 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146138702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).