2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C21H30N4O3S — CID 6499852

IUPAC2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)c(C)c3C)CC2)cc1
InChIInChI=1S/C21H30N4O3S/c1-15-6-8-20(9-7-15)29(27,28)24-12-10-23(11-13-24)21(26)16(2)14-25-19(5)17(3)18(4)22-25/h6-9,16H,10-14H2,1-5H3
InChIKeyHWTGNEKQDLKPGH-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.29
Rot. Bonds5

About 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 6499852) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID6499852
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)c(C)c3C)CC2)cc1
InChIInChI=1S/C21H30N4O3S/c1-15-6-8-20(9-7-15)29(27,28)24-12-10-23(11-13-24)21(26)16(2)14-25-19(5)17(3)18(4)22-25/h6-9,16H,10-14H2,1-5H3
InChIKeyHWTGNEKQDLKPGH-UHFFFAOYSA-N
XLogP2.29
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 6499852) is 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3nc(C)c(C)c3C)CC2)cc1.
What is the InChIKey of 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is HWTGNEKQDLKPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15-6-8-20(9-7-15)29(27,28)24-12-10-23(11-13-24)21(26)16(2)14-25-19(5)17(3)18(4)22-25/h6-9,16H,10-14H2,1-5H3.
What are the key properties of 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 418.56 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 6499852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).