[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate

C24H18F2N2O2S — CID 2153754

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C24H18F2N2O2S/c1-15-11-13-18(14-12-15)31-22-16(2)27-28(17-7-4-3-5-8-17)23(22)30-24(29)21-19(25)9-6-10-20(21)26/h3-14H,1-2H3
InChIKeyWGUIKHUEYXYBFV-UHFFFAOYSA-N
MW436.48 g/mol
LogP6.14
Rot. Bonds5

About [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate (PubChem CID 2153754) has the molecular formula C24H18F2N2O2S and a molecular weight of 436.48 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate
PubChem CID2153754
Molecular FormulaC24H18F2N2O2S
Molecular Weight436.48 g/mol
Exact Mass436.11
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C24H18F2N2O2S/c1-15-11-13-18(14-12-15)31-22-16(2)27-28(17-7-4-3-5-8-17)23(22)30-24(29)21-19(25)9-6-10-20(21)26/h3-14H,1-2H3
InChIKeyWGUIKHUEYXYBFV-UHFFFAOYSA-N
XLogP6.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate (CID 2153754) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate is Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate?
The InChIKey is WGUIKHUEYXYBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O2S/c1-15-11-13-18(14-12-15)31-22-16(2)27-28(17-7-4-3-5-8-17)23(22)30-24(29)21-19(25)9-6-10-20(21)26/h3-14H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate has a molecular weight of 436.48 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate is sourced from PubChem (CID 2153754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).