1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

C17H21N5O5S — CID 2161196

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O5S/c1-13-17(22(24)25)14(2)21(18-13)12-16(23)19-8-10-20(11-9-19)28(26,27)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyUTMYURXCSZTOEQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.94
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 2161196) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
PubChem CID2161196
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O5S/c1-13-17(22(24)25)14(2)21(18-13)12-16(23)19-8-10-20(11-9-19)28(26,27)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
InChIKeyUTMYURXCSZTOEQ-UHFFFAOYSA-N
XLogP0.94
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (CID 2161196) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is UTMYURXCSZTOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-13-17(22(24)25)14(2)21(18-13)12-16(23)19-8-10-20(11-9-19)28(26,27)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 407.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 2161196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).