3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole

C17H16N2O2S — CID 70671351

IUPAC3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)cc2-c2ccccc2)cc1
InChIInChI=1S/C17H16N2O2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(12-14(2)18-19)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyYTACDZXKDKUHAG-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.40
Rot. Bonds3

About 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole

3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole (PubChem CID 70671351) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
PubChem CID70671351
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)cc2-c2ccccc2)cc1
InChIInChI=1S/C17H16N2O2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(12-14(2)18-19)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyYTACDZXKDKUHAG-UHFFFAOYSA-N
XLogP3.40
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole (CID 70671351) is 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole is Cc1ccc(S(=O)(=O)n2nc(C)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole?
The InChIKey is YTACDZXKDKUHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(12-14(2)18-19)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole?
3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole has a molecular weight of 312.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrazole is sourced from PubChem (CID 70671351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).