[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

C21H21N3O3S — CID 90586770

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cnn1-c1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-16-20(14-22-24(16)17-8-4-2-5-9-17)21(25)23-13-12-19(15-23)28(26,27)18-10-6-3-7-11-18/h2-11,14,19H,12-13,15H2,1H3
InChIKeyUMHKTAXFTIYEEJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.87
Rot. Bonds4

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 90586770) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID90586770
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cnn1-c1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-16-20(14-22-24(16)17-8-4-2-5-9-17)21(25)23-13-12-19(15-23)28(26,27)18-10-6-3-7-11-18/h2-11,14,19H,12-13,15H2,1H3
InChIKeyUMHKTAXFTIYEEJ-UHFFFAOYSA-N
XLogP2.87
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
(5-methyl-1-phenylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995115
N-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 34424786
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
(5-methyl-1-phenylpyrazol-4-yl)-[(3R)-3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 124892044
(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903755
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
2-[4-[4-(benzenesulfonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049322
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129373838
1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354409
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 90586770) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)cnn1-c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is UMHKTAXFTIYEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-16-20(14-22-24(16)17-8-4-2-5-9-17)21(25)23-13-12-19(15-23)28(26,27)18-10-6-3-7-11-18/h2-11,14,19H,12-13,15H2,1H3.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 395.48 g/mol, XLogP of 2.87, 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]-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 90586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).