[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C23H24ClN3O3S2 — CID 5190637

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C23H24ClN3O3S2/c1-15-6-12-20(13-7-15)32(29,30)26-14-4-5-21(26)23(28)27-17(3)22(16(2)25-27)31-19-10-8-18(24)9-11-19/h6-13,21H,4-5,14H2,1-3H3
InChIKeyGRDJAKFZZVEZRY-UHFFFAOYSA-N
MW490.05 g/mol
LogP5.11
Rot. Bonds5

About [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 5190637) has the molecular formula C23H24ClN3O3S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID5190637
Molecular FormulaC23H24ClN3O3S2
Molecular Weight490.05 g/mol
Exact Mass489.09
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C23H24ClN3O3S2/c1-15-6-12-20(13-7-15)32(29,30)26-14-4-5-21(26)23(28)27-17(3)22(16(2)25-27)31-19-10-8-18(24)9-11-19/h6-13,21H,4-5,14H2,1-3H3
InChIKeyGRDJAKFZZVEZRY-UHFFFAOYSA-N
XLogP5.11
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-1-({1-[(4-methylphenyl)sulfonyl]pyrrolidin-2-yl}carbonyl)-1H-pyrazole
CID 3244073
N-[2-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 1540799
1-({1-[(4-chlorophenyl)sulfonyl]pyrrolidin-2-yl}carbonyl)-3,5-dimethyl-1H-pyrazole
CID 3243549
(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)(1-((4-fluorophenyl)sulfonyl)pyrrolidin-2-yl)methanone
CID 3448843
(3,5-dimethyl-4-((2-nitrophenyl)thio)-1H-pyrazol-1-yl)(1-tosylpyrrolidin-2-yl)methanone
CID 2884156
1-[1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
CID 3540867
4-Chloro-N-(2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-YL}-2-oxoethyl)benzene-1-sulfonamide
CID 4093626
3,5-dimethyl-1-((phenylsulfonyl)prolyl)-4-(phenylthio)-1H-pyrazole
CID 6620730
1-[1-(Benzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
CID 22331202
1-[1-(Benzenesulfonyl)pyrrolidine-2-carbonyl]-4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole
CID 22331204
[1-(4-Chlorophenyl)sulfonylpyrrolidin-2-yl]-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
CID 4393451
3,5-Dimethyl-1-[1-(4-methylbenzenesulfonyl)pyrrolidine-2-carbonyl]-4-(phenylsulfanyl)-1H-pyrazole
CID 22331201

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 5190637) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is GRDJAKFZZVEZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S2/c1-15-6-12-20(13-7-15)32(29,30)26-14-4-5-21(26)23(28)27-17(3)22(16(2)25-27)31-19-10-8-18(24)9-11-19/h6-13,21H,4-5,14H2,1-3H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 490.05 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 5190637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).