N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide

C19H19N5O6S — CID 55528814

IUPACN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O6S/c1-12-3-5-14(6-4-12)23-18(9-13(2)22-23)21-19(25)11-30-17-8-7-15(31(20,28)29)10-16(17)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)(H2,20,28,29)
InChIKeyXXDNEBCWXPUUBD-UHFFFAOYSA-N
MW445.46 g/mol
LogP2.06
Rot. Bonds7

About N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide

N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide (PubChem CID 55528814) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
PubChem CID55528814
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC NameN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N5O6S/c1-12-3-5-14(6-4-12)23-18(9-13(2)22-23)21-19(25)11-30-17-8-7-15(31(20,28)29)10-16(17)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)(H2,20,28,29)
InChIKeyXXDNEBCWXPUUBD-UHFFFAOYSA-N
XLogP2.06
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 112833460
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753214
N-(2,5-dimethylpyrazol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide
CID 24567269
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 17416315
N-(4-fluorophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55529140
N-(2-methyl-6-propan-2-ylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55527923
2-(2,5-dichlorophenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55502673
3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55579810
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55520406
N-(3-iodophenyl)-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528382
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528317

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide?
The IUPAC name of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide (CID 55528814) is N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide.
What is the SMILES notation for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide?
The canonical SMILES for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide is Cc1ccc(-n2nc(C)cc2NC(=O)COc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide?
The InChIKey is XXDNEBCWXPUUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-12-3-5-14(6-4-12)23-18(9-13(2)22-23)21-19(25)11-30-17-8-7-15(31(20,28)29)10-16(17)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)(H2,20,28,29).
What are the key properties of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide?
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide has a molecular weight of 445.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide is sourced from PubChem (CID 55528814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).