[1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone

C22H23N3O3S2 — CID 6620730

IUPAC[1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C22H23N3O3S2/c1-16-21(29-18-10-5-3-6-11-18)17(2)25(23-16)22(26)20-14-9-15-24(20)30(27,28)19-12-7-4-8-13-19/h3-8,10-13,20H,9,14-15H2,1-2H3
InChIKeyVNZUZWFKBCOZGL-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.14
Rot. Bonds5

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

[1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone (PubChem CID 6620730) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
PubChem CID6620730
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C22H23N3O3S2/c1-16-21(29-18-10-5-3-6-11-18)17(2)25(23-16)22(26)20-14-9-15-24(20)30(27,28)19-12-7-4-8-13-19/h3-8,10-13,20H,9,14-15H2,1-2H3
InChIKeyVNZUZWFKBCOZGL-UHFFFAOYSA-N
XLogP4.14
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.14
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
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
(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
[1-(4-Bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 5144412
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
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 [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone (CID 6620730) is [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone is Cc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(C)c1Sc1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The InChIKey is VNZUZWFKBCOZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-16-21(29-18-10-5-3-6-11-18)17(2)25(23-16)22(26)20-14-9-15-24(20)30(27,28)19-12-7-4-8-13-19/h3-8,10-13,20H,9,14-15H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
[1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone has a molecular weight of 441.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)pyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone is sourced from PubChem (CID 6620730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).