5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide

C27H24FN5O6S — CID 83277458

IUPAC5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C27H24FN5O6S/c1-16-3-11-21(12-4-16)32-27(17(2)25(30-32)26(34)29-19-7-5-18(28)6-8-19)39-23-14-13-22(33(35)36)15-24(23)40(37,38)31-20-9-10-20/h3-8,11-15,20,31H,9-10H2,1-2H3,(H,29,34)
InChIKeyNRMADQFFFGHMDA-UHFFFAOYSA-N
MW565.58 g/mol
LogP5.02
Rot. Bonds9

About 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 83277458) has the molecular formula C27H24FN5O6S and a molecular weight of 565.58 g/mol. Its IUPAC name is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
PubChem CID83277458
Molecular FormulaC27H24FN5O6S
Molecular Weight565.58 g/mol
Exact Mass565.14
IUPAC Name5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C27H24FN5O6S/c1-16-3-11-21(12-4-16)32-27(17(2)25(30-32)26(34)29-19-7-5-18(28)6-8-19)39-23-14-13-22(33(35)36)15-24(23)40(37,38)31-20-9-10-20/h3-8,11-15,20,31H,9-10H2,1-2H3,(H,29,34)
InChIKeyNRMADQFFFGHMDA-UHFFFAOYSA-N
XLogP5.02
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.02
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 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide (CID 83277458) is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is NRMADQFFFGHMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O6S/c1-16-3-11-21(12-4-16)32-27(17(2)25(30-32)26(34)29-19-7-5-18(28)6-8-19)39-23-14-13-22(33(35)36)15-24(23)40(37,38)31-20-9-10-20/h3-8,11-15,20,31H,9-10H2,1-2H3,(H,29,34).
What are the key properties of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide?
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-N-(4-fluorophenyl)-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 83277458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).