1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole

C13H16N2O3S — CID 1085565

IUPAC1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole
SMILESCOc1cc(S(=O)(=O)n2ccc(C)n2)c(C)cc1C
InChIInChI=1S/C13H16N2O3S/c1-9-7-10(2)13(8-12(9)18-4)19(16,17)15-6-5-11(3)14-15/h5-8H,1-4H3
InChIKeyLVFBCOAKDPNDOL-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.05
Rot. Bonds3

About 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole

1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole (PubChem CID 1085565) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole.

Molecular Properties

Compound Name1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole
PubChem CID1085565
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole
SMILESCOc1cc(S(=O)(=O)n2ccc(C)n2)c(C)cc1C
InChIInChI=1S/C13H16N2O3S/c1-9-7-10(2)13(8-12(9)18-4)19(16,17)15-6-5-11(3)14-15/h5-8H,1-4H3
InChIKeyLVFBCOAKDPNDOL-UHFFFAOYSA-N
XLogP2.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxy-2,5-dimethyl-benzenesulfonyl)-3-methyl-1H-pyrazole
CID 647228
1-(4-Methoxy-3-methyl-benzenesulfonyl)-3-methyl-1H-pyrazole
CID 1085563
1-(2,5-Dimethyl-4-propoxyphenyl)sulfonyl-3-methylpyrazole
CID 2222386
1-[(2-ethoxy-5-methylphenyl)sulfonyl]-3-methyl-1H-pyrazole
CID 2235686
1-{[2-Ethoxy-4-methyl-5-(methylethyl)phenyl]sulfonyl}-3-methylpyrazole
CID 2239703
3-(2,2-dimethylchroman-6-yl)-1-(4-methoxyphenylsulfonyl)-1H-pyrazole
CID 2821137
1-(Benzenesulfonyl)-3-(2,3-dihydro-1-benzofuran-5-yl)pyrazole
CID 2821368
3-fluoropropyl 4-{1-[(4-methylphenyl)sulfonyl]-1H-pyrazol-3-yl}phenyl ether
CID 3805874
1-(Benzenesulfonyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)pyrazole
CID 4413833
1-[2-methoxy-4-methyl-5-(propan-2-yl)benzenesulfonyl]-3-methyl-1H-pyrazole
CID 4914552
3-(4-Methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazole
CID 71608764
3-(2,2-Dimethyl-3,4-dihydrochromen-6-yl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrazole
CID 155808457

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole?
The IUPAC name of 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole (CID 1085565) is 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole.
What is the SMILES notation for 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole?
The canonical SMILES for 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole is COc1cc(S(=O)(=O)n2ccc(C)n2)c(C)cc1C.
What is the InChIKey of 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole?
The InChIKey is LVFBCOAKDPNDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-7-10(2)13(8-12(9)18-4)19(16,17)15-6-5-11(3)14-15/h5-8H,1-4H3.
What are the key properties of 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole?
1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole has a molecular weight of 280.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole is sourced from PubChem (CID 1085565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).