[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate

C18H18N2O5S2 — CID 102024342

IUPAC[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H18N2O5S2/c1-26(21,22)17-10-8-16(9-11-17)20-18(14-6-4-3-5-7-14)12-15(19-20)13-25-27(2,23)24/h3-12H,13H2,1-2H3
InChIKeyUBGJDFPVJGQGJQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.42
Rot. Bonds6

About [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate

[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate (PubChem CID 102024342) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate
PubChem CID102024342
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H18N2O5S2/c1-26(21,22)17-10-8-16(9-11-17)20-18(14-6-4-3-5-7-14)12-15(19-20)13-25-27(2,23)24/h3-12H,13H2,1-2H3
InChIKeyUBGJDFPVJGQGJQ-UHFFFAOYSA-N
XLogP2.42
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methanamine
CID 52951388
[5-(4-methylsulfonylphenyl)-1-phenylpyrazol-3-yl]methanol
CID 22014688
1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-phenylurea
CID 52951487
[5-(4-bromophenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methanol
CID 86584958
3-[[1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methoxy]propan-1-ol
CID 10251337
1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 52951612
4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
CID 19886132
3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
CID 11404650
1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde
CID 22014652
4-(3,5-diphenylpyrazol-1-yl)benzenesulfonamide
CID 3878623
1-(4-methylsulfonylphenyl)-3-phenylpyrazole-5-carboxylic acid
CID 91871448
N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
CID 19886219

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate?
The IUPAC name of [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate (CID 102024342) is [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate?
The canonical SMILES for [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate?
The InChIKey is UBGJDFPVJGQGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-26(21,22)17-10-8-16(9-11-17)20-18(14-6-4-3-5-7-14)12-15(19-20)13-25-27(2,23)24/h3-12H,13H2,1-2H3.
What are the key properties of [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate?
[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate has a molecular weight of 406.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 102024342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).