4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one

C18H24N4OS — CID 118757677

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one
SMILESCSc1ccccc1N1C(=O)CN(Cc2cnn(C)c2C)CC1C
InChIInChI=1S/C18H24N4OS/c1-13-10-21(11-15-9-19-20(3)14(15)2)12-18(23)22(13)16-7-5-6-8-17(16)24-4/h5-9,13H,10-12H2,1-4H3
InChIKeyLSFAWCYCBRUXSX-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.69
Rot. Bonds4

About 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one

4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one (PubChem CID 118757677) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one
PubChem CID118757677
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one
SMILESCSc1ccccc1N1C(=O)CN(Cc2cnn(C)c2C)CC1C
InChIInChI=1S/C18H24N4OS/c1-13-10-21(11-15-9-19-20(3)14(15)2)12-18(23)22(13)16-7-5-6-8-17(16)24-4/h5-9,13H,10-12H2,1-4H3
InChIKeyLSFAWCYCBRUXSX-UHFFFAOYSA-N
XLogP2.69
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one (CID 118757677) is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one is CSc1ccccc1N1C(=O)CN(Cc2cnn(C)c2C)CC1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one?
The InChIKey is LSFAWCYCBRUXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-10-21(11-15-9-19-20(3)14(15)2)12-18(23)22(13)16-7-5-6-8-17(16)24-4/h5-9,13H,10-12H2,1-4H3.
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one?
4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one has a molecular weight of 344.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-methyl-1-(2-methylsulfanylphenyl)piperazin-2-one is sourced from PubChem (CID 118757677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).