[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

C20H28N4O3S — CID 55789612

IUPAC[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(CC(C)C)[nH]n3)CC2)cc1C
InChIInChI=1S/C20H28N4O3S/c1-14(2)11-17-13-19(22-21-17)20(25)23-7-9-24(10-8-23)28(26,27)18-6-5-15(3)16(4)12-18/h5-6,12-14H,7-11H2,1-4H3,(H,21,22)
InChIKeyZTFSSXDVJQVLFU-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.37
Rot. Bonds5

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

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 55789612) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
PubChem CID55789612
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(CC(C)C)[nH]n3)CC2)cc1C
InChIInChI=1S/C20H28N4O3S/c1-14(2)11-17-13-19(22-21-17)20(25)23-7-9-24(10-8-23)28(26,27)18-6-5-15(3)16(4)12-18/h5-6,12-14H,7-11H2,1-4H3,(H,21,22)
InChIKeyZTFSSXDVJQVLFU-UHFFFAOYSA-N
XLogP2.37
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 55789612) is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(CC(C)C)[nH]n3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is ZTFSSXDVJQVLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14(2)11-17-13-19(22-21-17)20(25)23-7-9-24(10-8-23)28(26,27)18-6-5-15(3)16(4)12-18/h5-6,12-14H,7-11H2,1-4H3,(H,21,22).
What are the key properties of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 404.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 55789612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).