4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole

C12H14N2O4S2 — CID 154786420

IUPAC4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
SMILESCS(=O)(=O)c1ccc(Cn2cc(S(C)(=O)=O)cn2)cc1
InChIInChI=1S/C12H14N2O4S2/c1-19(15,16)11-5-3-10(4-6-11)8-14-9-12(7-13-14)20(2,17)18/h3-7,9H,8H2,1-2H3
InChIKeyAYNVNBVZZPMRQP-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.74
Rot. Bonds4

About 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole

4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole (PubChem CID 154786420) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
PubChem CID154786420
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
SMILESCS(=O)(=O)c1ccc(Cn2cc(S(C)(=O)=O)cn2)cc1
InChIInChI=1S/C12H14N2O4S2/c1-19(15,16)11-5-3-10(4-6-11)8-14-9-12(7-13-14)20(2,17)18/h3-7,9H,8H2,1-2H3
InChIKeyAYNVNBVZZPMRQP-UHFFFAOYSA-N
XLogP0.74
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165480925
[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165481482
[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165479602
N-methyl-1-[5-[(4-methylsulfonylpyrazol-1-yl)methyl]furan-2-yl]methanamine
CID 165481352
[3-[(4-methylsulfonylpyrazol-1-yl)methyl]furan-2-yl]methanamine
CID 165477574
4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165472918
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-ol
CID 165472464
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-amine
CID 165473094
4-methyl-5-[(4-methylsulfonylpyrazol-1-yl)methyl]-1,3-thiazole
CID 154784113
1-[2-(4-fluorophenyl)sulfonylethyl]-4-methylsulfonylpyrazole
CID 138020578
6-[(4-methylsulfonylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 165480007
2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
CID 45490104

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole?
The IUPAC name of 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole (CID 154786420) is 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole?
The canonical SMILES for 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole is CS(=O)(=O)c1ccc(Cn2cc(S(C)(=O)=O)cn2)cc1.
What is the InChIKey of 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole?
The InChIKey is AYNVNBVZZPMRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-19(15,16)11-5-3-10(4-6-11)8-14-9-12(7-13-14)20(2,17)18/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole?
4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole has a molecular weight of 314.39 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole is sourced from PubChem (CID 154786420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).