3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate

C20H23N3O3S — CID 8915178

IUPAC3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
SMILESC[NH+](CCCS(=O)(=O)[O-])Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H23N3O3S/c1-22(13-8-14-27(24,25)26)15-18-16-23(19-11-6-3-7-12-19)21-20(18)17-9-4-2-5-10-17/h2-7,9-12,16H,8,13-15H2,1H3,(H,24,25,26)
InChIKeyNOXVODRINQGNBD-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.49
Rot. Bonds8

About 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate

3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate (PubChem CID 8915178) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
PubChem CID8915178
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
SMILESC[NH+](CCCS(=O)(=O)[O-])Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H23N3O3S/c1-22(13-8-14-27(24,25)26)15-18-16-23(19-11-6-3-7-12-19)21-20(18)17-9-4-2-5-10-17/h2-7,9-12,16H,8,13-15H2,1H3,(H,24,25,26)
InChIKeyNOXVODRINQGNBD-UHFFFAOYSA-N
XLogP1.49
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124571
[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915213
(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-methylazanium
CID 9437025
[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915164
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17374702
N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22203873
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
CID 9331807
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8915264
(1,3-diphenylpyrazol-4-yl)methyl-[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylazanium
CID 8914987
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 19577912
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050268
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate (CID 8915178) is 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate is C[NH+](CCCS(=O)(=O)[O-])Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate?
The InChIKey is NOXVODRINQGNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-22(13-8-14-27(24,25)26)15-18-16-23(19-11-6-3-7-12-19)21-20(18)17-9-4-2-5-10-17/h2-7,9-12,16H,8,13-15H2,1H3,(H,24,25,26).
What are the key properties of 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate?
3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate has a molecular weight of 385.49 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 8915178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).