5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C14H15N3OS — CID 167998628

IUPAC5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCC#CCN1C=CN2NC(c3cccs3)CC2C1=O
InChIInChI=1S/C14H15N3OS/c1-2-3-6-16-7-8-17-12(14(16)18)10-11(15-17)13-5-4-9-19-13/h4-5,7-9,11-12,15H,6,10H2,1H3
InChIKeyBTKXBPVCFVZQEH-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.70
Rot. Bonds2

About 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167998628) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID167998628
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCC#CCN1C=CN2NC(c3cccs3)CC2C1=O
InChIInChI=1S/C14H15N3OS/c1-2-3-6-16-7-8-17-12(14(16)18)10-11(15-17)13-5-4-9-19-13/h4-5,7-9,11-12,15H,6,10H2,1H3
InChIKeyBTKXBPVCFVZQEH-UHFFFAOYSA-N
XLogP1.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998328
5-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167997976
5-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998027
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
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
2-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526184
N-(3-methylphenyl)-2-[2-(4-methylphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73338587
N-(3-methylphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340645
2-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526159
2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591329
7-[(2-methylphenyl)methylsulfanyl]-2-thiophen-2-yl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 74526630
2-(3-methoxyphenyl)-5-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167997034

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 167998628) is 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is CC#CCN1C=CN2NC(c3cccs3)CC2C1=O.
What is the InChIKey of 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is BTKXBPVCFVZQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-3-6-16-7-8-17-12(14(16)18)10-11(15-17)13-5-4-9-19-13/h4-5,7-9,11-12,15H,6,10H2,1H3.
What are the key properties of 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 273.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167998628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).