2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C22H18FN5O2S — CID 27373834

IUPAC2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C1CCCN1c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C22H18FN5O2S/c23-16-7-5-15(6-8-16)18-12-19-21(30)24-25-22(28(19)26-18)31-13-14-3-9-17(10-4-14)27-11-1-2-20(27)29/h3-10,12H,1-2,11,13H2,(H,24,30)
InChIKeyBEVPGLJMVKBOJP-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.64
Rot. Bonds5

About 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373834) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373834
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C1CCCN1c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C22H18FN5O2S/c23-16-7-5-15(6-8-16)18-12-19-21(30)24-25-22(28(19)26-18)31-13-14-3-9-17(10-4-14)27-11-1-2-20(27)29/h3-10,12H,1-2,11,13H2,(H,24,30)
InChIKeyBEVPGLJMVKBOJP-UHFFFAOYSA-N
XLogP3.64
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373834) is 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is O=C1CCCN1c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is BEVPGLJMVKBOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-16-7-5-15(6-8-16)18-12-19-21(30)24-25-22(28(19)26-18)31-13-14-3-9-17(10-4-14)27-11-1-2-20(27)29/h3-10,12H,1-2,11,13H2,(H,24,30).
What are the key properties of 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 435.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).