4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one

C16H20N4O3S — CID 110657306

IUPAC4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1C1C(=O)NCCN1S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C16H20N4O3S/c1-10-6-4-5-7-13(10)14-16(21)17-8-9-20(14)24(22,23)15-11(2)18-19-12(15)3/h4-7,14H,8-9H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyAUWLFTFCWKERIX-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.20
Rot. Bonds3

About 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one

4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one (PubChem CID 110657306) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one
PubChem CID110657306
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1C1C(=O)NCCN1S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C16H20N4O3S/c1-10-6-4-5-7-13(10)14-16(21)17-8-9-20(14)24(22,23)15-11(2)18-19-12(15)3/h4-7,14H,8-9H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyAUWLFTFCWKERIX-UHFFFAOYSA-N
XLogP1.20
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one (CID 110657306) is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one is Cc1ccccc1C1C(=O)NCCN1S(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one?
The InChIKey is AUWLFTFCWKERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-6-4-5-7-13(10)14-16(21)17-8-9-20(14)24(22,23)15-11(2)18-19-12(15)3/h4-7,14H,8-9H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one?
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one has a molecular weight of 348.43 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 110657306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).