3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide

C18H15N5O4S — CID 139004027

IUPAC3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc(CC#N)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H15N5O4S/c1-13-11-18(22(20-13)15-5-7-16(8-6-15)23(24)25)21-28(26,27)17-4-2-3-14(12-17)9-10-19/h2-8,11-12,21H,9H2,1H3
InChIKeyABOMXJOLCWRERO-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.96
Rot. Bonds6

About 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide

3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 139004027) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID139004027
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc(CC#N)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H15N5O4S/c1-13-11-18(22(20-13)15-5-7-16(8-6-15)23(24)25)21-28(26,27)17-4-2-3-14(12-17)9-10-19/h2-8,11-12,21H,9H2,1H3
InChIKeyABOMXJOLCWRERO-UHFFFAOYSA-N
XLogP2.96
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.96
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

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide
CID 167892206
3-bromo-4-cyano-N-(5-methyl-2-phenylpyrazol-3-yl)benzenesulfonamide
CID 139010719
3-cyano-N-(5-methyl-2-pyridin-4-ylpyrazol-3-yl)benzenesulfonamide
CID 139011543
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]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55507980
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55507743
1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide
CID 55668421
2-(2-methyl-N-methylsulfonylanilino)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55507914
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
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 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide (CID 139004027) is 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2cccc(CC#N)c2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is ABOMXJOLCWRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-13-11-18(22(20-13)15-5-7-16(8-6-15)23(24)25)21-28(26,27)17-4-2-3-14(12-17)9-10-19/h2-8,11-12,21H,9H2,1H3.
What are the key properties of 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide?
3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 397.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 139004027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).