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

C19H17ClFN4O4S+ — CID 22505708

IUPAC[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(O)c1cc(-c2ccc(F)c(Cl)c2)n(-c2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C19H17ClFN4O4S/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/h3-11,27H,1H2,2H3,(H2,22,28,29)/q+1
InChIKeyBZVHIQMCMLDCIX-UHFFFAOYSA-N
MW451.89 g/mol
LogP3.02
Rot. Bonds5

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

[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium (PubChem CID 22505708) has the molecular formula C19H17ClFN4O4S+ and a molecular weight of 451.89 g/mol. Its IUPAC name is [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium.

Molecular Properties

Compound Name[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium
PubChem CID22505708
Molecular FormulaC19H17ClFN4O4S+
Molecular Weight451.89 g/mol
Exact Mass451.06
IUPAC Name[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(O)c1cc(-c2ccc(F)c(Cl)c2)n(-c2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C19H17ClFN4O4S/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/h3-11,27H,1H2,2H3,(H2,22,28,29)/q+1
InChIKeyBZVHIQMCMLDCIX-UHFFFAOYSA-N
XLogP3.02
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium?
The IUPAC name of [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium (CID 22505708) is [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium.
What is the SMILES notation for [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium?
The canonical SMILES for [5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium 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-enoylazanium?
The InChIKey is BZVHIQMCMLDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN4O4S/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/h3-11,27H,1H2,2H3,(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-enoylazanium?
[5-(3-chloro-4-fluorophenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]-hydroxy-methyl-prop-2-enoylazanium has a molecular weight of 451.89 g/mol, XLogP of 3.02, 5 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-enoylazanium is sourced from PubChem (CID 22505708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).