phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate

C22H18N2O3S — CID 164625538

IUPACphenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate
SMILESCc1ccc(-c2cc(-c3ccccc3)n(S(=O)(=O)Oc3ccccc3)n2)cc1
InChIInChI=1S/C22H18N2O3S/c1-17-12-14-18(15-13-17)21-16-22(19-8-4-2-5-9-19)24(23-21)28(25,26)27-20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyMIFMMFGBTNFUSW-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.70
Rot. Bonds5

About phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate

phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate (PubChem CID 164625538) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate.

Molecular Properties

Compound Namephenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate
PubChem CID164625538
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Namephenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate
SMILESCc1ccc(-c2cc(-c3ccccc3)n(S(=O)(=O)Oc3ccccc3)n2)cc1
InChIInChI=1S/C22H18N2O3S/c1-17-12-14-18(15-13-17)21-16-22(19-8-4-2-5-9-19)24(23-21)28(25,26)27-20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyMIFMMFGBTNFUSW-UHFFFAOYSA-N
XLogP4.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate?
The IUPAC name of phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate (CID 164625538) is phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate.
What is the SMILES notation for phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate?
The canonical SMILES for phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate is Cc1ccc(-c2cc(-c3ccccc3)n(S(=O)(=O)Oc3ccccc3)n2)cc1.
What is the InChIKey of phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate?
The InChIKey is MIFMMFGBTNFUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-17-12-14-18(15-13-17)21-16-22(19-8-4-2-5-9-19)24(23-21)28(25,26)27-20-10-6-3-7-11-20/h2-16H,1H3.
What are the key properties of phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate?
phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate has a molecular weight of 390.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-methylphenyl)-5-phenylpyrazole-1-sulfonate is sourced from PubChem (CID 164625538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).