1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one

C17H18N4OS — CID 51319758

IUPAC1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C17H18N4OS/c1-4-12-5-7-13(8-6-12)15(22)11(2)23-17-14-9-20-21(3)16(14)18-10-19-17/h5-11H,4H2,1-3H3
InChIKeyZJBRKEBJAGXNJX-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.29
Rot. Bonds5

About 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one

1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one (PubChem CID 51319758) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
PubChem CID51319758
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C17H18N4OS/c1-4-12-5-7-13(8-6-12)15(22)11(2)23-17-14-9-20-21(3)16(14)18-10-19-17/h5-11H,4H2,1-3H3
InChIKeyZJBRKEBJAGXNJX-UHFFFAOYSA-N
XLogP3.29
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one (CID 51319758) is 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one is CCc1ccc(C(=O)C(C)Sc2ncnc3c2cnn3C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one?
The InChIKey is ZJBRKEBJAGXNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-4-12-5-7-13(8-6-12)15(22)11(2)23-17-14-9-20-21(3)16(14)18-10-19-17/h5-11H,4H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one?
1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one has a molecular weight of 326.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one is sourced from PubChem (CID 51319758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).