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

C18H17N3O2S — CID 167998328

IUPAC5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C(CN1C=CN2NC(c3cccs3)CC2C1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2S/c22-16(13-5-2-1-3-6-13)12-20-8-9-21-15(18(20)23)11-14(19-21)17-7-4-10-24-17/h1-10,14-15,19H,11-12H2
InChIKeyNLRVZKCAZOZQGE-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.56
Rot. Bonds4

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

5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167998328) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID167998328
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C(CN1C=CN2NC(c3cccs3)CC2C1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2S/c22-16(13-5-2-1-3-6-13)12-20-8-9-21-15(18(20)23)11-14(19-21)17-7-4-10-24-17/h1-10,14-15,19H,11-12H2
InChIKeyNLRVZKCAZOZQGE-UHFFFAOYSA-N
XLogP2.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 167998328) is 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is O=C(CN1C=CN2NC(c3cccs3)CC2C1=O)c1ccccc1.
What is the InChIKey of 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is NLRVZKCAZOZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-16(13-5-2-1-3-6-13)12-20-8-9-21-15(18(20)23)11-14(19-21)17-7-4-10-24-17/h1-10,14-15,19H,11-12H2.
What are the key properties of 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 339.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenacyl-2-thiophen-2-yl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167998328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).