5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C11H13N3OS — CID 66896766

IUPAC5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C2CCSCC2)nc2cc[nH]n12
InChIInChI=1S/C11H13N3OS/c15-11-7-9(8-2-5-16-6-3-8)13-10-1-4-12-14(10)11/h1,4,7-8,12H,2-3,5-6H2
InChIKeyDCZOEUXUOVSNNJ-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.63
Rot. Bonds1

About 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 66896766) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID66896766
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C2CCSCC2)nc2cc[nH]n12
InChIInChI=1S/C11H13N3OS/c15-11-7-9(8-2-5-16-6-3-8)13-10-1-4-12-14(10)11/h1,4,7-8,12H,2-3,5-6H2
InChIKeyDCZOEUXUOVSNNJ-UHFFFAOYSA-N
XLogP1.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 66896766) is 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(C2CCSCC2)nc2cc[nH]n12.
What is the InChIKey of 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DCZOEUXUOVSNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c15-11-7-9(8-2-5-16-6-3-8)13-10-1-4-12-14(10)11/h1,4,7-8,12H,2-3,5-6H2.
What are the key properties of 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 235.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 66896766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).