4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C22H18FN5O2S — CID 46337891

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)N1CCc2ccccc2C1
InChIInChI=1S/C22H18FN5O2S/c23-17-8-4-3-7-16(17)21-24-18-11-19(29)26-28(18)22(25-21)31-13-20(30)27-10-9-14-5-1-2-6-15(14)12-27/h1-8,11H,9-10,12-13H2,(H,26,29)
InChIKeyUTVDPPDNEJJCFG-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.90
Rot. Bonds4

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 46337891) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID46337891
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)N1CCc2ccccc2C1
InChIInChI=1S/C22H18FN5O2S/c23-17-8-4-3-7-16(17)21-24-18-11-19(29)26-28(18)22(25-21)31-13-20(30)27-10-9-14-5-1-2-6-15(14)12-27/h1-8,11H,9-10,12-13H2,(H,26,29)
InChIKeyUTVDPPDNEJJCFG-UHFFFAOYSA-N
XLogP2.90
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 46337891) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is O=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)N1CCc2ccccc2C1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is UTVDPPDNEJJCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-17-8-4-3-7-16(17)21-24-18-11-19(29)26-28(18)22(25-21)31-13-20(30)27-10-9-14-5-1-2-6-15(14)12-27/h1-8,11H,9-10,12-13H2,(H,26,29).
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 435.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 46337891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).