4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

C18H25N3O6S — CID 166396166

IUPAC4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCCCCOc1ccc(C(C)NS(=O)(=O)c2cnn(C)c2C(=O)O)cc1OC
InChIInChI=1S/C18H25N3O6S/c1-5-6-9-27-14-8-7-13(10-15(14)26-4)12(2)20-28(24,25)16-11-19-21(3)17(16)18(22)23/h7-8,10-12,20H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyYOBFREYXZFQSHH-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.35
Rot. Bonds10

About 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166396166) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166396166
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCCCCOc1ccc(C(C)NS(=O)(=O)c2cnn(C)c2C(=O)O)cc1OC
InChIInChI=1S/C18H25N3O6S/c1-5-6-9-27-14-8-7-13(10-15(14)26-4)12(2)20-28(24,25)16-11-19-21(3)17(16)18(22)23/h7-8,10-12,20H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyYOBFREYXZFQSHH-UHFFFAOYSA-N
XLogP2.35
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
1-(4-butoxy-3-methoxyphenyl)-N-methylethanamine
CID 43279392
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86995231
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119181722
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
N-[1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethyl]methanesulfonamide
CID 47062244
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 22201254

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 166396166) is 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is CCCCOc1ccc(C(C)NS(=O)(=O)c2cnn(C)c2C(=O)O)cc1OC.
What is the InChIKey of 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is YOBFREYXZFQSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-5-6-9-27-14-8-7-13(10-15(14)26-4)12(2)20-28(24,25)16-11-19-21(3)17(16)18(22)23/h7-8,10-12,20H,5-6,9H2,1-4H3,(H,22,23).
What are the key properties of 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-butoxy-3-methoxyphenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166396166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).