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

C23H25N3O3S2 — CID 22331201

IUPAC(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1
InChIInChI=1S/C23H25N3O3S2/c1-16-11-13-20(14-12-16)31(28,29)25-15-7-10-21(25)23(27)26-18(3)22(17(2)24-26)30-19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,7,10,15H2,1-3H3
InChIKeyWZCRFPMUWHEYBP-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.45
Rot. Bonds5

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

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 22331201) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID22331201
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1
InChIInChI=1S/C23H25N3O3S2/c1-16-11-13-20(14-12-16)31(28,29)25-15-7-10-21(25)23(27)26-18(3)22(17(2)24-26)30-19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,7,10,15H2,1-3H3
InChIKeyWZCRFPMUWHEYBP-UHFFFAOYSA-N
XLogP4.45
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.45
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-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 3589015
(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
(3,5-Dimethylpyrazol-1-yl)-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 22331205
4-chlorophenyl 3,5-dimethyl-1-({1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinyl}carbonyl)-1H-pyrazol-4-yl sulfide
CID 5190637
(3,5-dimethyl-1H-pyrazol-1-yl)[1-(phenylsulfonyl)pyrrolidin-2-yl]methanone
CID 3373140
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
N-[1-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 134910120

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 22331201) is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1.
What is the InChIKey of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is WZCRFPMUWHEYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-16-11-13-20(14-12-16)31(28,29)25-15-7-10-21(25)23(27)26-18(3)22(17(2)24-26)30-19-8-5-4-6-9-19/h4-6,8-9,11-14,21H,7,10,15H2,1-3H3.
What are the key properties of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 455.61 g/mol, XLogP of 4.45, 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)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 22331201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).