[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone

C23H24FN3O3S2 — CID 3540867

IUPAC[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C23H24FN3O3S2/c1-15-6-10-19(11-7-15)31-22-16(2)25-27(17(22)3)23(28)21-5-4-14-26(21)32(29,30)20-12-8-18(24)9-13-20/h6-13,21H,4-5,14H2,1-3H3
InChIKeyNEDZRLLCXFGQQV-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.59
Rot. Bonds5

About [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone

[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 3540867) has the molecular formula C23H24FN3O3S2 and a molecular weight of 473.60 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID3540867
Molecular FormulaC23H24FN3O3S2
Molecular Weight473.60 g/mol
Exact Mass473.12
IUPAC Name[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C23H24FN3O3S2/c1-15-6-10-19(11-7-15)31-22-16(2)25-27(17(22)3)23(28)21-5-4-14-26(21)32(29,30)20-12-8-18(24)9-13-20/h6-13,21H,4-5,14H2,1-3H3
InChIKeyNEDZRLLCXFGQQV-UHFFFAOYSA-N
XLogP4.59
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone (CID 3540867) is [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(Sc2c(C)nn(C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is NEDZRLLCXFGQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S2/c1-15-6-10-19(11-7-15)31-22-16(2)25-27(17(22)3)23(28)21-5-4-14-26(21)32(29,30)20-12-8-18(24)9-13-20/h6-13,21H,4-5,14H2,1-3H3.
What are the key properties of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 473.60 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 3540867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).