[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate

C24H19FN2O4S — CID 4130562

IUPAC[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H19FN2O4S/c1-16-12-14-19(15-13-16)32(29,30)22-17(2)26-27(18-8-4-3-5-9-18)23(22)31-24(28)20-10-6-7-11-21(20)25/h3-15H,1-2H3
InChIKeyULFGHQQBJSFWLN-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.68
Rot. Bonds5

About [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate (PubChem CID 4130562) has the molecular formula C24H19FN2O4S and a molecular weight of 450.49 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate
PubChem CID4130562
Molecular FormulaC24H19FN2O4S
Molecular Weight450.49 g/mol
Exact Mass450.10
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H19FN2O4S/c1-16-12-14-19(15-13-16)32(29,30)22-17(2)26-27(18-8-4-3-5-9-18)23(22)31-24(28)20-10-6-7-11-21(20)25/h3-15H,1-2H3
InChIKeyULFGHQQBJSFWLN-UHFFFAOYSA-N
XLogP4.68
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate (CID 4130562) is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate is Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate?
The InChIKey is ULFGHQQBJSFWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S/c1-16-12-14-19(15-13-16)32(29,30)22-17(2)26-27(18-8-4-3-5-9-18)23(22)31-24(28)20-10-6-7-11-21(20)25/h3-15H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate?
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate has a molecular weight of 450.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-fluorobenzoate is sourced from PubChem (CID 4130562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).