1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea

C16H22N4O3S — CID 12530661

IUPAC1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C16H22N4O3S/c1-4-5-10-17-16(21)19-24(22,23)15-8-6-14(7-9-15)20-13(3)11-12(2)18-20/h6-9,11H,4-5,10H2,1-3H3,(H2,17,19,21)
InChIKeyRYJDIBUXWJPJDP-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.28
Rot. Bonds6

About 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea

1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea (PubChem CID 12530661) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea
PubChem CID12530661
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C16H22N4O3S/c1-4-5-10-17-16(21)19-24(22,23)15-8-6-14(7-9-15)20-13(3)11-12(2)18-20/h6-9,11H,4-5,10H2,1-3H3,(H2,17,19,21)
InChIKeyRYJDIBUXWJPJDP-UHFFFAOYSA-N
XLogP2.28
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulfazamet
CID 13326
4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzene-1-sulfonamide
CID 706169
4-{5-Phenyl-3-[3-(3-phenyl-ureido)-propyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951863
4-{3-[3-(3-Cycloheptyl-ureido)-propyl]-5-phenyl-pyrazol-1-yl}-benzenesulfonamide
CID 52951865
4-{[3-(3,5-Dimethyl-1h-Pyrazol-1-Yl)-3-Oxopropyl]amino}benzenesulfonamide
CID 86278564
N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)sulfonyl]phenyl}acetamide
CID 659817
1-[4-(3,5-Dimethylpyrazol-1-yl)phenyl]sulfonyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 12530685
N-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfamoyl]phenyl]acetamide
CID 1091854
N-{4-[(ethylamino)sulfonyl]phenyl}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3244508
N-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfamoyl]phenyl}acetamide
CID 7762538
N-[4-(aminosulfonyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 5210829
4-amino-N-(3-ethyl-1-phenylpyrazol-5-yl)benzenesulfonamide
CID 154087916

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea (CID 12530661) is 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(-n2nc(C)cc2C)cc1.
What is the InChIKey of 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea?
The InChIKey is RYJDIBUXWJPJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-4-5-10-17-16(21)19-24(22,23)15-8-6-14(7-9-15)20-13(3)11-12(2)18-20/h6-9,11H,4-5,10H2,1-3H3,(H2,17,19,21).
What are the key properties of 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea?
1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea has a molecular weight of 350.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea is sourced from PubChem (CID 12530661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).