hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium

C20H18N3O4S+ — CID 22505679

IUPAChydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium
SMILESC#CC(=O)[N+](C)(O)c1cc(-c2ccccc2)n(-c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C20H18N3O4S/c1-4-20(24)23(2,25)19-14-17(15-10-6-5-7-11-15)22(21-19)16-12-8-9-13-18(16)28(3,26)27/h1,5-14,25H,2-3H3/q+1
InChIKeyXJWGETRNYKWZBT-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.43
Rot. Bonds4

About hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium

hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium (PubChem CID 22505679) has the molecular formula C20H18N3O4S+ and a molecular weight of 396.45 g/mol. Its IUPAC name is hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium.

Molecular Properties

Compound Namehydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium
PubChem CID22505679
Molecular FormulaC20H18N3O4S+
Molecular Weight396.45 g/mol
Exact Mass396.10
IUPAC Namehydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium
SMILESC#CC(=O)[N+](C)(O)c1cc(-c2ccccc2)n(-c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C20H18N3O4S/c1-4-20(24)23(2,25)19-14-17(15-10-6-5-7-11-15)22(21-19)16-12-8-9-13-18(16)28(3,26)27/h1,5-14,25H,2-3H3/q+1
InChIKeyXJWGETRNYKWZBT-UHFFFAOYSA-N
XLogP2.43
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium?
The IUPAC name of hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium (CID 22505679) is hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium.
What is the SMILES notation for hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium?
The canonical SMILES for hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium is C#CC(=O)[N+](C)(O)c1cc(-c2ccccc2)n(-c2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium?
The InChIKey is XJWGETRNYKWZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N3O4S/c1-4-20(24)23(2,25)19-14-17(15-10-6-5-7-11-15)22(21-19)16-12-8-9-13-18(16)28(3,26)27/h1,5-14,25H,2-3H3/q+1.
What are the key properties of hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium?
hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium has a molecular weight of 396.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-[1-(2-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]-prop-2-ynoylazanium is sourced from PubChem (CID 22505679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).