[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium

C20H19ClN3O4S+ — CID 22505643

IUPAC[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(O)n1cc(-c2ccc(Cl)cc2)c(-c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C20H19ClN3O4S/c1-4-19(25)24(2,26)23-13-17(14-9-11-15(21)12-10-14)20(22-23)16-7-5-6-8-18(16)29(3,27)28/h4-13,26H,1H2,2-3H3/q+1
InChIKeyGRDTZUHBGQJTNF-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.44
Rot. Bonds5

About [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium

[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium (PubChem CID 22505643) has the molecular formula C20H19ClN3O4S+ and a molecular weight of 432.91 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium
PubChem CID22505643
Molecular FormulaC20H19ClN3O4S+
Molecular Weight432.91 g/mol
Exact Mass432.08
IUPAC Name[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(O)n1cc(-c2ccc(Cl)cc2)c(-c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C20H19ClN3O4S/c1-4-19(25)24(2,26)23-13-17(14-9-11-15(21)12-10-14)20(22-23)16-7-5-6-8-18(16)29(3,27)28/h4-13,26H,1H2,2-3H3/q+1
InChIKeyGRDTZUHBGQJTNF-UHFFFAOYSA-N
XLogP3.44
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium?
The IUPAC name of [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium (CID 22505643) is [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium.
What is the SMILES notation for [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium?
The canonical SMILES for [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium is C=CC(=O)[N+](C)(O)n1cc(-c2ccc(Cl)cc2)c(-c2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium?
The InChIKey is GRDTZUHBGQJTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN3O4S/c1-4-19(25)24(2,26)23-13-17(14-9-11-15(21)12-10-14)20(22-23)16-7-5-6-8-18(16)29(3,27)28/h4-13,26H,1H2,2-3H3/q+1.
What are the key properties of [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium?
[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium has a molecular weight of 432.91 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium is sourced from PubChem (CID 22505643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).