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

C23H25N3O3S2 — CID 41316147

IUPAC[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C23H25N3O3S2/c1-16-11-13-19(14-12-16)30-22-17(2)24-26(18(22)3)23(27)21-10-7-15-25(21)31(28,29)20-8-5-4-6-9-20/h4-6,8-9,11-14,21H,7,10,15H2,1-3H3/t21-/m1/s1
InChIKeyBRCYJCWPUYCMCP-OAQYLSRUSA-N
MW455.61 g/mol
LogP4.45
Rot. Bonds5

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

[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone (PubChem CID 41316147) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone
PubChem CID41316147
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C23H25N3O3S2/c1-16-11-13-19(14-12-16)30-22-17(2)24-26(18(22)3)23(27)21-10-7-15-25(21)31(28,29)20-8-5-4-6-9-20/h4-6,8-9,11-14,21H,7,10,15H2,1-3H3/t21-/m1/s1
InChIKeyBRCYJCWPUYCMCP-OAQYLSRUSA-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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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone?
The IUPAC name of [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone (CID 41316147) is [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone.
What is the SMILES notation for [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone?
The canonical SMILES for [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone is Cc1ccc(Sc2c(C)nn(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone?
The InChIKey is BRCYJCWPUYCMCP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-16-11-13-19(14-12-16)30-22-17(2)24-26(18(22)3)23(27)21-10-7-15-25(21)31(28,29)20-8-5-4-6-9-20/h4-6,8-9,11-14,21H,7,10,15H2,1-3H3/t21-/m1/s1.
What are the key properties of [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone?
[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-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 [(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone is sourced from PubChem (CID 41316147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).