1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C18H23N5O5S — CID 36918964

IUPAC1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N5O5S/c1-13-15(14(2)20(3)19-13)12-18(24)21-8-10-22(11-9-21)29(27,28)17-7-5-4-6-16(17)23(25)26/h4-7H,8-12H2,1-3H3
InChIKeyZNLRFQLVMHVCJT-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.02
Rot. Bonds5

About 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 36918964) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID36918964
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC Name1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23N5O5S/c1-13-15(14(2)20(3)19-13)12-18(24)21-8-10-22(11-9-21)29(27,28)17-7-5-4-6-16(17)23(25)26/h4-7H,8-12H2,1-3H3
InChIKeyZNLRFQLVMHVCJT-UHFFFAOYSA-N
XLogP1.02
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.02
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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Related Compounds

1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 46673972
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38117210
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55757476
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 36918964) is 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is ZNLRFQLVMHVCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-13-15(14(2)20(3)19-13)12-18(24)21-8-10-22(11-9-21)29(27,28)17-7-5-4-6-16(17)23(25)26/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 421.48 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 36918964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).