[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone

C21H19N3O5S — CID 90586790

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H19N3O5S/c25-21(24-9-8-16(12-24)30(26,27)15-4-2-1-3-5-15)18-11-17(22-23-18)14-6-7-19-20(10-14)29-13-28-19/h1-7,10-11,16H,8-9,12-13H2,(H,22,23)
InChIKeyCGSNWKGQGRLYII-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.49
Rot. Bonds4

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 90586790) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
PubChem CID90586790
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H19N3O5S/c25-21(24-9-8-16(12-24)30(26,27)15-4-2-1-3-5-15)18-11-17(22-23-18)14-6-7-19-20(10-14)29-13-28-19/h1-7,10-11,16H,8-9,12-13H2,(H,22,23)
InChIKeyCGSNWKGQGRLYII-UHFFFAOYSA-N
XLogP2.49
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)piperidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 71808766
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 90587815
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
CID 90586698
5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540518
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99878546
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90637026
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90594997
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491148
1-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-3-methylimidazolidine-2,4-dione
CID 131702064
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506540
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162005
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 90584942

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone (CID 90586790) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is CGSNWKGQGRLYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-21(24-9-8-16(12-24)30(26,27)15-4-2-1-3-5-15)18-11-17(22-23-18)14-6-7-19-20(10-14)29-13-28-19/h1-7,10-11,16H,8-9,12-13H2,(H,22,23).
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 425.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 90586790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).