[5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium

C19H16FN4O4S+ — CID 22505273

IUPAC[5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium
SMILESC#CC(=O)[N+](C)(O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C19H16FN4O4S/c1-3-19(25)24(2,26)18-12-16(13-8-10-14(20)11-9-13)23(22-18)15-6-4-5-7-17(15)29(21,27)28/h1,4-12,26H,2H3,(H2,21,27,28)/q+1
InChIKeyUDOIAGDSNBHROE-UHFFFAOYSA-N
MW415.43 g/mol
LogP1.81
Rot. Bonds4

About [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium

[5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium (PubChem CID 22505273) has the molecular formula C19H16FN4O4S+ and a molecular weight of 415.43 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium
PubChem CID22505273
Molecular FormulaC19H16FN4O4S+
Molecular Weight415.43 g/mol
Exact Mass415.09
IUPAC Name[5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium
SMILESC#CC(=O)[N+](C)(O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C19H16FN4O4S/c1-3-19(25)24(2,26)18-12-16(13-8-10-14(20)11-9-13)23(22-18)15-6-4-5-7-17(15)29(21,27)28/h1,4-12,26H,2H3,(H2,21,27,28)/q+1
InChIKeyUDOIAGDSNBHROE-UHFFFAOYSA-N
XLogP1.81
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium?
The IUPAC name of [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium (CID 22505273) is [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium.
What is the SMILES notation for [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium?
The canonical SMILES for [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium is C#CC(=O)[N+](C)(O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2S(N)(=O)=O)n1.
What is the InChIKey of [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium?
The InChIKey is UDOIAGDSNBHROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN4O4S/c1-3-19(25)24(2,26)18-12-16(13-8-10-14(20)11-9-13)23(22-18)15-6-4-5-7-17(15)29(21,27)28/h1,4-12,26H,2H3,(H2,21,27,28)/q+1.
What are the key properties of [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium?
[5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium has a molecular weight of 415.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium is sourced from PubChem (CID 22505273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).