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

C20H19FN6OS — CID 178201923

IUPAC5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1C2CC(c3cccs3)NN2C=CN1Cc1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C20H19FN6OS/c21-15-4-1-3-14(9-15)11-26-13-16(22-24-26)12-25-6-7-27-18(20(25)28)10-17(23-27)19-5-2-8-29-19/h1-9,13,17-18,23H,10-12H2
InChIKeyMEHBOLBGCRCQPJ-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.66
Rot. Bonds5

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

5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 178201923) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID178201923
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1C2CC(c3cccs3)NN2C=CN1Cc1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C20H19FN6OS/c21-15-4-1-3-14(9-15)11-26-13-16(22-24-26)12-25-6-7-27-18(20(25)28)10-17(23-27)19-5-2-8-29-19/h1-9,13,17-18,23H,10-12H2
InChIKeyMEHBOLBGCRCQPJ-UHFFFAOYSA-N
XLogP2.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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

What is the IUPAC name of 5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 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) is 5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is O=C1C2CC(c3cccs3)NN2C=CN1Cc1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of 5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is MEHBOLBGCRCQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c21-15-4-1-3-14(9-15)11-26-13-16(22-24-26)12-25-6-7-27-18(20(25)28)10-17(23-27)19-5-2-8-29-19/h1-9,13,17-18,23H,10-12H2.
What are the key properties of 5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 410.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 178201923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).