3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole

C17H16N2O3S — CID 144804199

IUPAC3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole
SMILESCOc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)[nH]n1
InChIInChI=1S/C17H16N2O3S/c1-22-17-11-16(18-19-17)13-8-6-12(7-9-13)14-4-3-5-15(10-14)23(2,20)21/h3-11H,1-2H3,(H,18,19)
InChIKeyGHIRFVLWDFNPEK-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.16
Rot. Bonds4

About 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole

3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole (PubChem CID 144804199) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole
PubChem CID144804199
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole
SMILESCOc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)[nH]n1
InChIInChI=1S/C17H16N2O3S/c1-22-17-11-16(18-19-17)13-8-6-12(7-9-13)14-4-3-5-15(10-14)23(2,20)21/h3-11H,1-2H3,(H,18,19)
InChIKeyGHIRFVLWDFNPEK-UHFFFAOYSA-N
XLogP3.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529599
4-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 170341986
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
3-(4-methoxyphenyl)benzenesulfonyl chloride
CID 4988737
3-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 53406635
methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate
CID 166449666
3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 167938781
methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate
CID 176548343
2-bromo-5-(3-methylsulfonylphenyl)phenol
CID 171383332
2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile
CID 171919378
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid
CID 139816959

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole?
The IUPAC name of 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole (CID 144804199) is 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole?
The canonical SMILES for 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole is COc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)[nH]n1.
What is the InChIKey of 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole?
The InChIKey is GHIRFVLWDFNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-22-17-11-16(18-19-17)13-8-6-12(7-9-13)14-4-3-5-15(10-14)23(2,20)21/h3-11H,1-2H3,(H,18,19).
What are the key properties of 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole?
3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole has a molecular weight of 328.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[4-(3-methylsulfonylphenyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 144804199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).