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

C19H15ClFN4O4S+ — CID 22505192

IUPAC[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium
SMILESC#CC(=O)[N+](C)(O)c1cc(-c2ccc(F)c(Cl)c2)n(-c2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C19H15ClFN4O4S/c1-3-19(26)25(2,27)18-11-16(12-8-9-14(21)13(20)10-12)24(23-18)15-6-4-5-7-17(15)30(22,28)29/h1,4-11,27H,2H3,(H2,22,28,29)/q+1
InChIKeyKBEHQNOILRGAIL-UHFFFAOYSA-N
MW449.87 g/mol
LogP2.47
Rot. Bonds4

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

[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium (PubChem CID 22505192) has the molecular formula C19H15ClFN4O4S+ and a molecular weight of 449.87 g/mol. Its IUPAC name is [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium.

Molecular Properties

Compound Name[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium
PubChem CID22505192
Molecular FormulaC19H15ClFN4O4S+
Molecular Weight449.87 g/mol
Exact Mass449.05
IUPAC Name[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium
SMILESC#CC(=O)[N+](C)(O)c1cc(-c2ccc(F)c(Cl)c2)n(-c2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C19H15ClFN4O4S/c1-3-19(26)25(2,27)18-11-16(12-8-9-14(21)13(20)10-12)24(23-18)15-6-4-5-7-17(15)30(22,28)29/h1,4-11,27H,2H3,(H2,22,28,29)/q+1
InChIKeyKBEHQNOILRGAIL-UHFFFAOYSA-N
XLogP2.47
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 52.47
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium?
The IUPAC name of [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium (CID 22505192) is [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium.
What is the SMILES notation for [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium?
The canonical SMILES for [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium is C#CC(=O)[N+](C)(O)c1cc(-c2ccc(F)c(Cl)c2)n(-c2ccccc2S(N)(=O)=O)n1.
What is the InChIKey of [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium?
The InChIKey is KBEHQNOILRGAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN4O4S/c1-3-19(26)25(2,27)18-11-16(12-8-9-14(21)13(20)10-12)24(23-18)15-6-4-5-7-17(15)30(22,28)29/h1,4-11,27H,2H3,(H2,22,28,29)/q+1.
What are the key properties of [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium?
[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium has a molecular weight of 449.87 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-ynoylazanium is sourced from PubChem (CID 22505192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).