1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium

C17H24N5O4S+ — CID 2641596

IUPAC1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(C)c([N+](=O)[O-])c3C)CC2)cc1
InChIInChI=1S/C17H23N5O4S/c1-13-4-6-16(7-5-13)27(25,26)20-10-8-19(9-11-20)12-21-15(3)17(22(23)24)14(2)18-21/h4-7H,8-12H2,1-3H3/p+1
InChIKeyRCDRXCWQHAOYGF-UHFFFAOYSA-O
MW394.48 g/mol
LogP0.26
Rot. Bonds5

About 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium (PubChem CID 2641596) has the molecular formula C17H24N5O4S+ and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
PubChem CID2641596
Molecular FormulaC17H24N5O4S+
Molecular Weight394.48 g/mol
Exact Mass394.15
IUPAC Name1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(C)c([N+](=O)[O-])c3C)CC2)cc1
InChIInChI=1S/C17H23N5O4S/c1-13-4-6-16(7-5-13)27(25,26)20-10-8-19(9-11-20)12-21-15(3)17(22(23)24)14(2)18-21/h4-7H,8-12H2,1-3H3/p+1
InChIKeyRCDRXCWQHAOYGF-UHFFFAOYSA-O
XLogP0.26
TPSA102.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium (CID 2641596) is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium is Cc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(C)c([N+](=O)[O-])c3C)CC2)cc1.
What is the InChIKey of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is RCDRXCWQHAOYGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N5O4S/c1-13-4-6-16(7-5-13)27(25,26)20-10-8-19(9-11-20)12-21-15(3)17(22(23)24)14(2)18-21/h4-7H,8-12H2,1-3H3/p+1.
What are the key properties of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 394.48 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 2641596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).