4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide

C22H22FN5O5S — CID 55519474

IUPAC4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H22FN5O5S/c1-15-13-21(27(25-15)17-6-8-18(9-7-17)28(30)31)24-22(29)16-5-10-19(23)20(14-16)34(32,33)26-11-3-2-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,29)
InChIKeyWCAYLCKJEBRZSR-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.65
Rot. Bonds6

About 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide

4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 55519474) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID55519474
Molecular FormulaC22H22FN5O5S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H22FN5O5S/c1-15-13-21(27(25-15)17-6-8-18(9-7-17)28(30)31)24-22(29)16-5-10-19(23)20(14-16)34(32,33)26-11-3-2-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,29)
InChIKeyWCAYLCKJEBRZSR-UHFFFAOYSA-N
XLogP3.65
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507070
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55520312
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55507743
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 112805705
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
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
5-(diethylsulfamoyl)-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55519998

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide (CID 55519474) is 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide is Cc1cc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is WCAYLCKJEBRZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c1-15-13-21(27(25-15)17-6-8-18(9-7-17)28(30)31)24-22(29)16-5-10-19(23)20(14-16)34(32,33)26-11-3-2-4-12-26/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,29).
What are the key properties of 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide?
4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 487.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55519474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).