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

C22H22BrN3O3S2 — CID 4180542

IUPAC[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C22H22BrN3O3S2/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
InChIKeyGQVYTNJWCUAVBU-UHFFFAOYSA-N
MW520.47 g/mol
LogP4.91
Rot. Bonds5

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

[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone (PubChem CID 4180542) has the molecular formula C22H22BrN3O3S2 and a molecular weight of 520.47 g/mol. Its IUPAC name is [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
PubChem CID4180542
Molecular FormulaC22H22BrN3O3S2
Molecular Weight520.47 g/mol
Exact Mass519.03
IUPAC Name[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
SMILESCc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C22H22BrN3O3S2/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
InChIKeyGQVYTNJWCUAVBU-UHFFFAOYSA-N
XLogP4.91
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The IUPAC name of [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone (CID 4180542) is [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone.
What is the SMILES notation for [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The canonical SMILES for [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone is Cc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccccc1.
What is the InChIKey of [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
The InChIKey is GQVYTNJWCUAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S2/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.
What are the key properties of [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone?
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone has a molecular weight of 520.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone is sourced from PubChem (CID 4180542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).