5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

C27H28N6O6S — CID 83276580

IUPAC5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccccc1
InChIInChI=1S/C27H28N6O6S/c1-4-18(2)31-40(37,38)24-15-22(33(35)36)12-13-23(24)39-27-19(3)25(30-32(27)21-10-6-5-7-11-21)26(34)29-17-20-9-8-14-28-16-20/h5-16,18,31H,4,17H2,1-3H3,(H,29,34)
InChIKeyKZHGVLXNHOZSCE-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.28
Rot. Bonds11

About 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 83276580) has the molecular formula C27H28N6O6S and a molecular weight of 564.62 g/mol. Its IUPAC name is 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
PubChem CID83276580
Molecular FormulaC27H28N6O6S
Molecular Weight564.62 g/mol
Exact Mass564.18
IUPAC Name5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccccc1
InChIInChI=1S/C27H28N6O6S/c1-4-18(2)31-40(37,38)24-15-22(33(35)36)12-13-23(24)39-27-19(3)25(30-32(27)21-10-6-5-7-11-21)26(34)29-17-20-9-8-14-28-16-20/h5-16,18,31H,4,17H2,1-3H3,(H,29,34)
InChIKeyKZHGVLXNHOZSCE-UHFFFAOYSA-N
XLogP4.28
TPSA158.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (CID 83276580) is 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is CCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccccc1.
What is the InChIKey of 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is KZHGVLXNHOZSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O6S/c1-4-18(2)31-40(37,38)24-15-22(33(35)36)12-13-23(24)39-27-19(3)25(30-32(27)21-10-6-5-7-11-21)26(34)29-17-20-9-8-14-28-16-20/h5-16,18,31H,4,17H2,1-3H3,(H,29,34).
What are the key properties of 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 83276580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).