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

C22H22FN3O3S2 — CID 1191525

IUPAC(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1nn(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C22H22FN3O3S2/c1-15-21(30-18-7-4-3-5-8-18)16(2)26(24-15)22(27)20-9-6-14-25(20)31(28,29)19-12-10-17(23)11-13-19/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3/t20-/m1/s1
InChIKeyZDOOVJFBLSEOKR-HXUWFJFHSA-N
MW459.57 g/mol
LogP4.28
Rot. Bonds5

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

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 1191525) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID1191525
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1nn(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C22H22FN3O3S2/c1-15-21(30-18-7-4-3-5-8-18)16(2)26(24-15)22(27)20-9-6-14-25(20)31(28,29)19-12-10-17(23)11-13-19/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3/t20-/m1/s1
InChIKeyZDOOVJFBLSEOKR-HXUWFJFHSA-N
XLogP4.28
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone (CID 1191525) is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1nn(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1.
What is the InChIKey of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is ZDOOVJFBLSEOKR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-15-21(30-18-7-4-3-5-8-18)16(2)26(24-15)22(27)20-9-6-14-25(20)31(28,29)19-12-10-17(23)11-13-19/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3/t20-/m1/s1.
What are the key properties of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone?
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 459.57 g/mol, XLogP of 4.28, 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-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 1191525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).