1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole

C29H24N2O2S — CID 102099566

IUPAC1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole
SMILESCc1ccc(S(=O)(=O)c2c(-c3ccccc3)nn(Cc3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H24N2O2S/c1-22-17-19-26(20-18-22)34(32,33)29-27(24-13-7-3-8-14-24)30-31(21-23-11-5-2-6-12-23)28(29)25-15-9-4-10-16-25/h2-20H,21H2,1H3
InChIKeyUGRWJQPNWAHXMD-UHFFFAOYSA-N
MW464.59 g/mol
LogP6.41
Rot. Bonds6

About 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole

1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole (PubChem CID 102099566) has the molecular formula C29H24N2O2S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole.

Molecular Properties

Compound Name1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole
PubChem CID102099566
Molecular FormulaC29H24N2O2S
Molecular Weight464.59 g/mol
Exact Mass464.16
IUPAC Name1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole
SMILESCc1ccc(S(=O)(=O)c2c(-c3ccccc3)nn(Cc3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H24N2O2S/c1-22-17-19-26(20-18-22)34(32,33)29-27(24-13-7-3-8-14-24)30-31(21-23-11-5-2-6-12-23)28(29)25-15-9-4-10-16-25/h2-20H,21H2,1H3
InChIKeyUGRWJQPNWAHXMD-UHFFFAOYSA-N
XLogP6.41
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole?
The IUPAC name of 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole (CID 102099566) is 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole.
What is the SMILES notation for 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole?
The canonical SMILES for 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole is Cc1ccc(S(=O)(=O)c2c(-c3ccccc3)nn(Cc3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole?
The InChIKey is UGRWJQPNWAHXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S/c1-22-17-19-26(20-18-22)34(32,33)29-27(24-13-7-3-8-14-24)30-31(21-23-11-5-2-6-12-23)28(29)25-15-9-4-10-16-25/h2-20H,21H2,1H3.
What are the key properties of 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole?
1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole has a molecular weight of 464.59 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole is sourced from PubChem (CID 102099566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).