N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H24N6O5S — CID 55507743

IUPACN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H24N6O5S/c1-16-14-21(27(24-16)18-6-8-19(9-7-18)28(30)31)23-22(29)17-4-3-5-20(15-17)34(32,33)26-12-10-25(2)11-13-26/h3-9,14-15H,10-13H2,1-2H3,(H,23,29)
InChIKeyRFTFUAJXQDFWIF-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.28
Rot. Bonds6

About N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 55507743) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID55507743
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H24N6O5S/c1-16-14-21(27(24-16)18-6-8-19(9-7-18)28(30)31)23-22(29)17-4-3-5-20(15-17)34(32,33)26-12-10-25(2)11-13-26/h3-9,14-15H,10-13H2,1-2H3,(H,23,29)
InChIKeyRFTFUAJXQDFWIF-UHFFFAOYSA-N
XLogP2.28
TPSA130.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507070
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 112805705
4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55519474
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55520312
1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide
CID 55668421
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55508140
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 55543445
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 112805723

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 55507743) is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is RFTFUAJXQDFWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-16-14-21(27(24-16)18-6-8-19(9-7-18)28(30)31)23-22(29)17-4-3-5-20(15-17)34(32,33)26-12-10-25(2)11-13-26/h3-9,14-15H,10-13H2,1-2H3,(H,23,29).
What are the key properties of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 484.54 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55507743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).