1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole

C18H18N2O2S — CID 19355257

IUPAC1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole
SMILESCc1ccc(-c2cn(C)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H18N2O2S/c1-13-4-6-14(7-5-13)17-12-20(2)19-18(17)15-8-10-16(11-9-15)23(3,21)22/h4-12H,1-3H3
InChIKeyFMWIFPVOHUBGOK-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.47
Rot. Bonds3

About 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole

1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole (PubChem CID 19355257) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole
PubChem CID19355257
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole
SMILESCc1ccc(-c2cn(C)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H18N2O2S/c1-13-4-6-14(7-5-13)17-12-20(2)19-18(17)15-8-10-16(11-9-15)23(3,21)22/h4-12H,1-3H3
InChIKeyFMWIFPVOHUBGOK-UHFFFAOYSA-N
XLogP3.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole (CID 19355257) is 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole is Cc1ccc(-c2cn(C)nc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is FMWIFPVOHUBGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-4-6-14(7-5-13)17-12-20(2)19-18(17)15-8-10-16(11-9-15)23(3,21)22/h4-12H,1-3H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole?
1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 326.42 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 19355257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).