2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

C22H20FN5O2S — CID 46337892

IUPAC2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)NCCCc1ccccc1
InChIInChI=1S/C22H20FN5O2S/c23-17-11-5-4-10-16(17)21-25-18-13-19(29)27-28(18)22(26-21)31-14-20(30)24-12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,13H,6,9,12,14H2,(H,24,30)(H,27,29)
InChIKeyVQCCDKBCIGJNPV-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.06
Rot. Bonds8

About 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 46337892) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
PubChem CID46337892
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)NCCCc1ccccc1
InChIInChI=1S/C22H20FN5O2S/c23-17-11-5-4-10-16(17)21-25-18-13-19(29)27-28(18)22(26-21)31-14-20(30)24-12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,13H,6,9,12,14H2,(H,24,30)(H,27,29)
InChIKeyVQCCDKBCIGJNPV-UHFFFAOYSA-N
XLogP3.06
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 46337892) is 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is O=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)NCCCc1ccccc1.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is VQCCDKBCIGJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c23-17-11-5-4-10-16(17)21-25-18-13-19(29)27-28(18)22(26-21)31-14-20(30)24-12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,13H,6,9,12,14H2,(H,24,30)(H,27,29).
What are the key properties of 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 46337892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).