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

C21H24N6O6S — CID 91633444

IUPAC5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NCc2cccnc2)nn1C
InChIInChI=1S/C21H24N6O6S/c1-4-14(2)25-34(31,32)19-10-16(27(29)30)7-8-18(19)33-20-11-17(24-26(20)3)21(28)23-13-15-6-5-9-22-12-15/h5-12,14,25H,4,13H2,1-3H3,(H,23,28)
InChIKeyVCSPVEYGPPIATK-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.52
Rot. Bonds10

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

5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 91633444) has the molecular formula C21H24N6O6S and a molecular weight of 488.53 g/mol. Its IUPAC name is 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
PubChem CID91633444
Molecular FormulaC21H24N6O6S
Molecular Weight488.53 g/mol
Exact Mass488.15
IUPAC Name5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
SMILESCCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NCc2cccnc2)nn1C
InChIInChI=1S/C21H24N6O6S/c1-4-14(2)25-34(31,32)19-10-16(27(29)30)7-8-18(19)33-20-11-17(24-26(20)3)21(28)23-13-15-6-5-9-22-12-15/h5-12,14,25H,4,13H2,1-3H3,(H,23,28)
InChIKeyVCSPVEYGPPIATK-UHFFFAOYSA-N
XLogP2.52
TPSA158.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.52
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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Related Compounds

5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 83276580
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 98371113
N-[(2R)-butan-2-yl]-2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473305
1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
CID 83280414
5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide
CID 83283955
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 83280559
2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 83285609
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 99666964
N-cyclopropyl-1-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83282069
N-butan-2-yl-5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-ethyl-4-methylpyrazole-3-carboxamide
CID 91633454
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 83276602
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473485

Frequently Asked Questions

What is the IUPAC name of 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (CID 91633444) is 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is CCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NCc2cccnc2)nn1C.
What is the InChIKey of 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is VCSPVEYGPPIATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S/c1-4-14(2)25-34(31,32)19-10-16(27(29)30)7-8-18(19)33-20-11-17(24-26(20)3)21(28)23-13-15-6-5-9-22-12-15/h5-12,14,25H,4,13H2,1-3H3,(H,23,28).
What are the key properties of 5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 2.52, 10 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]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 91633444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).