5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C8H6N4OS — CID 22048081

IUPAC5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2cc[nH]n2c(=O)c1C#N
InChIInChI=1S/C8H6N4OS/c1-14-7-5(4-9)8(13)12-6(11-7)2-3-10-12/h2-3,10H,1H3
InChIKeyRJIVTWPJJYFRPJ-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.62
Rot. Bonds1

About 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile

5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 22048081) has the molecular formula C8H6N4OS and a molecular weight of 206.23 g/mol. Its IUPAC name is 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID22048081
Molecular FormulaC8H6N4OS
Molecular Weight206.23 g/mol
Exact Mass206.03
IUPAC Name5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2cc[nH]n2c(=O)c1C#N
InChIInChI=1S/C8H6N4OS/c1-14-7-5(4-9)8(13)12-6(11-7)2-3-10-12/h2-3,10H,1H3
InChIKeyRJIVTWPJJYFRPJ-UHFFFAOYSA-N
XLogP0.62
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 22048081) is 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile is CSc1nc2cc[nH]n2c(=O)c1C#N.
What is the InChIKey of 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is RJIVTWPJJYFRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4OS/c1-14-7-5(4-9)8(13)12-6(11-7)2-3-10-12/h2-3,10H,1H3.
What are the key properties of 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 206.23 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 22048081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).