(3-acetylphenyl) 1-benzylpyrazole-4-sulfonate

C18H16N2O4S — CID 86870349

IUPAC(3-acetylphenyl) 1-benzylpyrazole-4-sulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H16N2O4S/c1-14(21)16-8-5-9-17(10-16)24-25(22,23)18-11-19-20(13-18)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3
InChIKeyKTYQKGJSVOEZAM-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.90
Rot. Bonds6

About (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate

(3-acetylphenyl) 1-benzylpyrazole-4-sulfonate (PubChem CID 86870349) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate.

Molecular Properties

Compound Name(3-acetylphenyl) 1-benzylpyrazole-4-sulfonate
PubChem CID86870349
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(3-acetylphenyl) 1-benzylpyrazole-4-sulfonate
SMILESCC(=O)c1cccc(OS(=O)(=O)c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H16N2O4S/c1-14(21)16-8-5-9-17(10-16)24-25(22,23)18-11-19-20(13-18)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3
InChIKeyKTYQKGJSVOEZAM-UHFFFAOYSA-N
XLogP2.90
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24525642
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
CID 55908463
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
3-(2-amino-2-oxoethoxy)-N-(1-benzylpyrazol-4-yl)benzamide
CID 134699731
[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
CID 71905444
[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
N-(1-benzylpyrazol-4-yl)sulfonyl-2-methylfuran-3-carboxamide
CID 71978749
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 97327179
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165480925

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate?
The IUPAC name of (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate (CID 86870349) is (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate.
What is the SMILES notation for (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate?
The canonical SMILES for (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate is CC(=O)c1cccc(OS(=O)(=O)c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate?
The InChIKey is KTYQKGJSVOEZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-14(21)16-8-5-9-17(10-16)24-25(22,23)18-11-19-20(13-18)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3.
What are the key properties of (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate?
(3-acetylphenyl) 1-benzylpyrazole-4-sulfonate has a molecular weight of 356.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 1-benzylpyrazole-4-sulfonate is sourced from PubChem (CID 86870349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).