1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide

C19H27N5O6S — CID 83280414

IUPAC1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
SMILESCC(C)CNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCC(C)C)n(C)n1
InChIInChI=1S/C19H27N5O6S/c1-12(2)10-20-19(25)15-9-18(23(5)22-15)30-16-7-6-14(24(26)27)8-17(16)31(28,29)21-11-13(3)4/h6-9,12-13,21H,10-11H2,1-5H3,(H,20,25)
InChIKeyMYLVFFATFNQTAY-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.44
Rot. Bonds10

About 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide

1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide (PubChem CID 83280414) has the molecular formula C19H27N5O6S and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
PubChem CID83280414
Molecular FormulaC19H27N5O6S
Molecular Weight453.52 g/mol
Exact Mass453.17
IUPAC Name1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
SMILESCC(C)CNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCC(C)C)n(C)n1
InChIInChI=1S/C19H27N5O6S/c1-12(2)10-20-19(25)15-9-18(23(5)22-15)30-16-7-6-14(24(26)27)8-17(16)31(28,29)21-11-13(3)4/h6-9,12-13,21H,10-11H2,1-5H3,(H,20,25)
InChIKeyMYLVFFATFNQTAY-UHFFFAOYSA-N
XLogP2.44
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.44
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

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 83280559
N-cyclopropyl-1-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83282069
5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide
CID 83283955
2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 83285609
4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
CID 83286209
N-[(2R)-butan-2-yl]-2-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473305
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 91633444
1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
CID 83285937
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 97473380
1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83276526
1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 83285906
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 98251500

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide (CID 83280414) is 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide is CC(C)CNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCC(C)C)n(C)n1.
What is the InChIKey of 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide?
The InChIKey is MYLVFFATFNQTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O6S/c1-12(2)10-20-19(25)15-9-18(23(5)22-15)30-16-7-6-14(24(26)27)8-17(16)31(28,29)21-11-13(3)4/h6-9,12-13,21H,10-11H2,1-5H3,(H,20,25).
What are the key properties of 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide?
1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide is sourced from PubChem (CID 83280414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).