2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C24H27N5O5S — CID 38117210

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C24H27N5O5S/c1-17-9-10-21(29(31)32)15-23(17)35(33,34)27-13-11-26(12-14-27)24(30)16-22-18(2)25-28(19(22)3)20-7-5-4-6-8-20/h4-10,15H,11-14,16H2,1-3H3
InChIKeyXYWIRDWCFRXALI-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.78
Rot. Bonds6

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

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 38117210) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID38117210
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C24H27N5O5S/c1-17-9-10-21(29(31)32)15-23(17)35(33,34)27-13-11-26(12-14-27)24(30)16-22-18(2)25-28(19(22)3)20-7-5-4-6-8-20/h4-10,15H,11-14,16H2,1-3H3
InChIKeyXYWIRDWCFRXALI-UHFFFAOYSA-N
XLogP2.78
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.78
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

2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55437581
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55757476
1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36918964
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55341606
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55755215
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 38117210) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is XYWIRDWCFRXALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-17-9-10-21(29(31)32)15-23(17)35(33,34)27-13-11-26(12-14-27)24(30)16-22-18(2)25-28(19(22)3)20-7-5-4-6-8-20/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 497.58 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 38117210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).