[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone

C17H22N4O3S — CID 6469168

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnn3C)CC2)c1
InChIInChI=1S/C17H22N4O3S/c1-13-4-5-14(2)16(12-13)25(23,24)21-10-8-20(9-11-21)17(22)15-6-7-18-19(15)3/h4-7,12H,8-11H2,1-3H3
InChIKeyZCMYQUWPSQXHBP-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.18
Rot. Bonds3

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 6469168) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID6469168
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnn3C)CC2)c1
InChIInChI=1S/C17H22N4O3S/c1-13-4-5-14(2)16(12-13)25(23,24)21-10-8-20(9-11-21)17(22)15-6-7-18-19(15)3/h4-7,12H,8-11H2,1-3H3
InChIKeyZCMYQUWPSQXHBP-UHFFFAOYSA-N
XLogP1.18
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 6469168) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnn3C)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is ZCMYQUWPSQXHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-13-4-5-14(2)16(12-13)25(23,24)21-10-8-20(9-11-21)17(22)15-6-7-18-19(15)3/h4-7,12H,8-11H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 362.46 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 6469168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).