4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

C29H28F3N5O6S — CID 83272828

IUPAC4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C29H28F3N5O6S/c1-17(2)35-44(41,42)25-15-23(37(39)40)12-13-24(25)43-28-19(4)26(34-36(28)22-10-8-18(3)9-11-22)27(38)33-16-20-6-5-7-21(14-20)29(30,31)32/h5-15,17,35H,16H2,1-4H3,(H,33,38)
InChIKeyBLQINMDZPYITAU-UHFFFAOYSA-N
MW631.63 g/mol
LogP5.83
Rot. Bonds10

About 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 83272828) has the molecular formula C29H28F3N5O6S and a molecular weight of 631.63 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID83272828
Molecular FormulaC29H28F3N5O6S
Molecular Weight631.63 g/mol
Exact Mass631.17
IUPAC Name4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C29H28F3N5O6S/c1-17(2)35-44(41,42)25-15-23(37(39)40)12-13-24(25)43-28-19(4)26(34-36(28)22-10-8-18(3)9-11-22)27(38)33-16-20-6-5-7-21(14-20)29(30,31)32/h5-15,17,35H,16H2,1-4H3,(H,33,38)
InChIKeyBLQINMDZPYITAU-UHFFFAOYSA-N
XLogP5.83
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.63
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (CID 83272828) is 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is BLQINMDZPYITAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O6S/c1-17(2)35-44(41,42)25-15-23(37(39)40)12-13-24(25)43-28-19(4)26(34-36(28)22-10-8-18(3)9-11-22)27(38)33-16-20-6-5-7-21(14-20)29(30,31)32/h5-15,17,35H,16H2,1-4H3,(H,33,38).
What are the key properties of 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 631.63 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 83272828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).