2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C17H15N5OS — CID 59722843

IUPAC2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCSc1ccccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1
InChIInChI=1S/C17H15N5OS/c1-24-15-5-3-2-4-11(15)16-18-7-6-12(20-16)13-10-14-17(23)19-8-9-22(14)21-13/h2-7,10H,8-9H2,1H3,(H,19,23)
InChIKeyBCHUYKDVYDIKKW-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.47
Rot. Bonds3

About 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59722843) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59722843
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCSc1ccccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1
InChIInChI=1S/C17H15N5OS/c1-24-15-5-3-2-4-11(15)16-18-7-6-12(20-16)13-10-14-17(23)19-8-9-22(14)21-13/h2-7,10H,8-9H2,1H3,(H,19,23)
InChIKeyBCHUYKDVYDIKKW-UHFFFAOYSA-N
XLogP2.47
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59722843) is 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CSc1ccccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1.
What is the InChIKey of 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is BCHUYKDVYDIKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-24-15-5-3-2-4-11(15)16-18-7-6-12(20-16)13-10-14-17(23)19-8-9-22(14)21-13/h2-7,10H,8-9H2,1H3,(H,19,23).
What are the key properties of 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 337.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfanylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59722843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).