[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone

C21H20FN3O3S — CID 90584942

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H20FN3O3S/c1-24-20(13-19(23-24)15-7-9-16(22)10-8-15)21(26)25-12-11-18(14-25)29(27,28)17-5-3-2-4-6-17/h2-10,13,18H,11-12,14H2,1H3
InChIKeyYNZQUPHHQFKXAC-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.91
Rot. Bonds4

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 90584942) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID90584942
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H20FN3O3S/c1-24-20(13-19(23-24)15-7-9-16(22)10-8-15)21(26)25-12-11-18(14-25)29(27,28)17-5-3-2-4-6-17/h2-10,13,18H,11-12,14H2,1H3
InChIKeyYNZQUPHHQFKXAC-UHFFFAOYSA-N
XLogP2.91
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(3-phenylazepan-1-yl)methanone
CID 86263894
[(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 97415016
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrrol-2-yl]methanone
CID 90586698
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
CID 90584821
(2,6-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 42758584
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71787059
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[(3R)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 124760375
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
(3S)-3-(benzenesulfonyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97354940
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42758562
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90587040

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (CID 90584942) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is YNZQUPHHQFKXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-24-20(13-19(23-24)15-7-9-16(22)10-8-15)21(26)25-12-11-18(14-25)29(27,28)17-5-3-2-4-6-17/h2-10,13,18H,11-12,14H2,1H3.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 413.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 90584942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).