1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

C21H30N4O3S — CID 16805681

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C21H30N4O3S/c1-15-6-7-20(12-16(15)2)29(27,28)24-10-8-23(9-11-24)21(26)14-19(5)25-18(4)13-17(3)22-25/h6-7,12-13,19H,8-11,14H2,1-5H3
InChIKeyHJWARDABJABMMC-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 16805681) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID16805681
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C21H30N4O3S/c1-15-6-7-20(12-16(15)2)29(27,28)24-10-8-23(9-11-24)21(26)14-19(5)25-18(4)13-17(3)22-25/h6-7,12-13,19H,8-11,14H2,1-5H3
InChIKeyHJWARDABJABMMC-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 16805681) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is HJWARDABJABMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15-6-7-20(12-16(15)2)29(27,28)24-10-8-23(9-11-24)21(26)14-19(5)25-18(4)13-17(3)22-25/h6-7,12-13,19H,8-11,14H2,1-5H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 418.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 16805681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).