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

C18H19N3O2S — CID 167998027

IUPAC5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(CN2C=CN3NC(c4cccs4)CC3C2=O)cc1
InChIInChI=1S/C18H19N3O2S/c1-23-14-6-4-13(5-7-14)12-20-8-9-21-16(18(20)22)11-15(19-21)17-3-2-10-24-17/h2-10,15-16,19H,11-12H2,1H3
InChIKeyRWQNXNXSYNYDDL-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.89
Rot. Bonds4

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

5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167998027) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID167998027
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(CN2C=CN3NC(c4cccs4)CC3C2=O)cc1
InChIInChI=1S/C18H19N3O2S/c1-23-14-6-4-13(5-7-14)12-20-8-9-21-16(18(20)22)11-15(19-21)17-3-2-10-24-17/h2-10,15-16,19H,11-12H2,1H3
InChIKeyRWQNXNXSYNYDDL-UHFFFAOYSA-N
XLogP2.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
CID 167997976
2-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998544
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-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975802
2-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526184
(4S)-6-[(4-methoxyphenyl)methyl]-4-thiophen-2-yl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548067
5-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-(4-methoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 73338701
2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167997034
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
2-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526159
3-(4-methoxyphenyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 115285697

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 167998027) is 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is COc1ccc(CN2C=CN3NC(c4cccs4)CC3C2=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is RWQNXNXSYNYDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-23-14-6-4-13(5-7-14)12-20-8-9-21-16(18(20)22)11-15(19-21)17-3-2-10-24-17/h2-10,15-16,19H,11-12H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 341.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167998027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).