5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C17H16FN3OS — CID 167997976

IUPAC5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1C2CC(c3cccs3)NN2C=CN1Cc1ccc(F)cc1
InChIInChI=1S/C17H16FN3OS/c18-13-5-3-12(4-6-13)11-20-7-8-21-15(17(20)22)10-14(19-21)16-2-1-9-23-16/h1-9,14-15,19H,10-11H2
InChIKeyOFSWCVJVJCSODS-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.02
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167997976) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID167997976
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1C2CC(c3cccs3)NN2C=CN1Cc1ccc(F)cc1
InChIInChI=1S/C17H16FN3OS/c18-13-5-3-12(4-6-13)11-20-7-8-21-15(17(20)22)10-14(19-21)16-2-1-9-23-16/h1-9,14-15,19H,10-11H2
InChIKeyOFSWCVJVJCSODS-UHFFFAOYSA-N
XLogP3.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998027
5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 178201923
5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998628
5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998328
2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591329
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975802
5-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591093
2-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526184
2-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526159
2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526559
2-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998413
7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75118709

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 167997976) is 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is O=C1C2CC(c3cccs3)NN2C=CN1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OFSWCVJVJCSODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c18-13-5-3-12(4-6-13)11-20-7-8-21-15(17(20)22)10-14(19-21)16-2-1-9-23-16/h1-9,14-15,19H,10-11H2.
What are the key properties of 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 329.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167997976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).