2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C17H16FN5O2S — CID 46337775

IUPAC2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=C(CSc1nc(-c2ccc(F)cc2)nc2cc(=O)[nH]n12)N1CCCC1
InChIInChI=1S/C17H16FN5O2S/c18-12-5-3-11(4-6-12)16-19-13-9-14(24)21-23(13)17(20-16)26-10-15(25)22-7-1-2-8-22/h3-6,9H,1-2,7-8,10H2,(H,21,24)
InChIKeyJEKQCTXEJZSHMY-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.94
Rot. Bonds4

About 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 46337775) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID46337775
Molecular FormulaC17H16FN5O2S
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=C(CSc1nc(-c2ccc(F)cc2)nc2cc(=O)[nH]n12)N1CCCC1
InChIInChI=1S/C17H16FN5O2S/c18-12-5-3-11(4-6-12)16-19-13-9-14(24)21-23(13)17(20-16)26-10-15(25)22-7-1-2-8-22/h3-6,9H,1-2,7-8,10H2,(H,21,24)
InChIKeyJEKQCTXEJZSHMY-UHFFFAOYSA-N
XLogP1.94
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 46337775) is 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is O=C(CSc1nc(-c2ccc(F)cc2)nc2cc(=O)[nH]n12)N1CCCC1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is JEKQCTXEJZSHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c18-12-5-3-11(4-6-12)16-19-13-9-14(24)21-23(13)17(20-16)26-10-15(25)22-7-1-2-8-22/h3-6,9H,1-2,7-8,10H2,(H,21,24).
What are the key properties of 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 373.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 46337775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).